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Showing NP-Card for 2-Ethylcyclohexanone (NP0083747)

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Record Information
Version1.0
Created at2022-04-29 04:41:49 UTC
Updated at2022-04-29 04:41:50 UTC
NP-MRD IDNP0083747
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethylcyclohexanone
Description2-ETHYLCYCLOHEXANONE belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Ethylcyclohexanone is found in Mandragora autumnalis and Rosmarinus officinalis . It was first documented in 2013 (PMID: 23729297). Based on a literature review very few articles have been published on 2-ETHYLCYCLOHEXANONE.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083747 (2-Ethylcyclohexanone)


  Mrv1652304292206412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
Download

3D MOL for NP0083747 (2-Ethylcyclohexanone)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8540    0.1265   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.6087    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.4944   -0.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1013    0.9580   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    1.2509   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.3383    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.0891    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.1557    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.7172    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.0183    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.3368   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    1.1965   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -1.6658    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.1556    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.0130   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    1.4683    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.3639   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.3697   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    2.2858   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    0.3582   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.6914    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.5564   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.5964    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  6
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  END
Download

3D SDF for NP0083747 (2-Ethylcyclohexanone)


  Mrv1652304292206412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3

> <INCHI_KEY>
WKYYYUWKFPFVEY-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.074751249591063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylcyclohexan-1-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4757492080000003

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.410932628109341

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.4229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083747 (2-Ethylcyclohexanone)

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PDB for NP0083747 (2-Ethylcyclohexanone)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0083747 (2-Ethylcyclohexanone)
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SMILES for NP0083747 (2-Ethylcyclohexanone)
CCC1CCCCC1=O
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INCHI for NP0083747 (2-Ethylcyclohexanone)
InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14O
Average Mass126.1990 Da
Monoisotopic Mass126.10447 Da
IUPAC Name2-ethylcyclohexan-1-one
Traditional Name2-ethylcyclohexan-1-one
CAS Registry NumberNot Available
SMILES
CCC1CCCCC1=O
InChI Identifier
InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3
InChI KeyWKYYYUWKFPFVEY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mandragora autumnalisPlant
Salvia rosmarinusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.17ALOGPS
logP2.48ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.42 m³·mol⁻¹ChemAxon
Polarizability15.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052634  
Chemspider ID19281  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20474  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iwama Y, Okano K, Sugimoto K, Tokuyama H: Enantiocontrolled total synthesis of (-)-mersicarpine. Chemistry. 2013 Jul 8;19(28):9325-34. doi: 10.1002/chem.201301040. Epub 2013 May  31. [PubMed:23729297  ]