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Showing NP-Card for 2-Propyn-1-al (NP0087640)

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Record Information
Version1.0
Created at2022-05-11 16:55:32 UTC
Updated at2022-05-11 16:55:32 UTC
NP-MRD IDNP0087640
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propyn-1-al
Description2-Propyn-1-al, also known as propiolaldehyde or formylacetylene, belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon. 2-Propyn-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propyn-1-al exists in all living organisms, ranging from bacteria to humans.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087640 (2-Propyn-1-al)


  Mrv0541 02231220522D          

  4  3  0  0  0  0            999 V2000
    0.3598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for NP0087640 (2-Propyn-1-al)

     RDKit          3D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.4773   -0.0741   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.0412   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.0187   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.8284    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.1196   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -0.6122   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  3  6  1  0
  1  5  1  0
M  END
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3D SDF for NP0087640 (2-Propyn-1-al)


  Mrv0541 02231220522D          

  4  3  0  0  0  0            999 V2000
    0.3598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O/c1-2-3-4/h1,3H

> <INCHI_KEY>
IJNJLGFTSIAHEA-UHFFFAOYSA-N

> <FORMULA>
C3H2O

> <MOLECULAR_WEIGHT>
54.0474

> <EXACT_MASS>
54.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.921298904749368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ynal

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.02335348066666667

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.840583829211837

> <JCHEM_PKA_STRONGEST_BASIC>
-5.533238177875683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
14.8586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiolaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0087640 (2-Propyn-1-al)

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PDB for NP0087640 (2-Propyn-1-al)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.672   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.997   0.777   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.997   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0087640 (2-Propyn-1-al)
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SMILES for NP0087640 (2-Propyn-1-al)
O=CC#C
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INCHI for NP0087640 (2-Propyn-1-al)
InChI=1S/C3H2O/c1-2-3-4/h1,3H
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View in JSmol
Synonyms
ValueSource
FormylacetyleneChEBI
PropargylaldehydeChEBI
PropioaldehydeChEBI
PropiolaldehydeChEBI
2-Propyn-1-alChEBI
Chemical FormulaC3H2O
Average Mass54.0474 Da
Monoisotopic Mass54.01056 Da
IUPAC Nameprop-2-ynal
Traditional Namepropiolaldehyde
CAS Registry NumberNot Available
SMILES
O=CC#C
InChI Identifier
InChI=1S/C3H2O/c1-2-3-4/h1,3H
InChI KeyIJNJLGFTSIAHEA-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
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
KingdomOrganic compounds  
Super ClassAcetylides  
ClassNot Available
Sub ClassNot Available
Direct ParentAcetylides  
Alternative Parents
Substituents
  • Acetylide
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Short-chain aldehyde
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.19ALOGPS
logP0.023ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.86 m³·mol⁻¹ChemAxon
Polarizability4.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006803  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB024089  
KNApSAcK IDNot Available
Chemspider ID11721  
KEGG Compound IDC05985  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12222  
PDB IDNot Available
ChEBI ID27976  
Good Scents IDNot Available
References
General ReferencesNot Available