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Showing NP-Card for 3-Butyn-1-al (NP0087655)

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Record Information
Version1.0
Created at2022-05-11 16:55:56 UTC
Updated at2022-05-11 16:55:56 UTC
NP-MRD IDNP0087655
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Butyn-1-al
Description3-Butyn-1-al belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-Butyn-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa). A butynal which has a monosubstituted triple bond.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087655 (3-Butyn-1-al)

 
  Mrv0541 02231220532D          
 
  5  4  0  0  0  0            999 V2000
   13.0309   -9.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156   -9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7463   -9.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4578   -9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290   -8.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  3  0  0  0  0
M  END
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3D MOL for NP0087655 (3-Butyn-1-al)

     RDKit          3D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.9587    0.4192    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.0656    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.6437    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    0.3859   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    1.5607   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.8512    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -1.2186   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -1.3859    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    0.0967   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
  4  9  1  0
  3  7  1  0
  3  8  1  0
  1  6  1  0
M  END
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3D SDF for NP0087655 (3-Butyn-1-al)

 
  Mrv0541 02231220532D          
 
  5  4  0  0  0  0            999 V2000
   13.0309   -9.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156   -9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7463   -9.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4578   -9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290   -8.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0087655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2

> <INCHI_KEY>
OGQNOIVDVXRWRE-UHFFFAOYSA-N

> <FORMULA>
C4H4O

> <MOLECULAR_WEIGHT>
68.074

> <EXACT_MASS>
68.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.874759641886534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-ynal

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.04401221833333326

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.164981643887334

> <JCHEM_PKA_STRONGEST_BASIC>
-7.226502141657955

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.407799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butynal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0087655 (3-Butyn-1-al)

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PDB for NP0087655 (3-Butyn-1-al)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.324 -18.164   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.989 -17.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.660 -17.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.988 -18.164   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.707 -16.627   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0087655 (3-Butyn-1-al)
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SMILES for NP0087655 (3-Butyn-1-al)
O=CCC#C
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INCHI for NP0087655 (3-Butyn-1-al)
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
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View in JSmol
Synonyms
ValueSource
3-ButynalChEBI
3-Butyn-1-alChEBI
Chemical FormulaC4H4O
Average Mass68.0740 Da
Monoisotopic Mass68.02621 Da
IUPAC Namebut-3-ynal
Traditional Name3-butynal
CAS Registry NumberNot Available
SMILES
O=CCC#C
InChI Identifier
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
InChI KeyOGQNOIVDVXRWRE-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 alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-hydrogen aldehydes  
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
    • 

  • Acetylide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Short-chain 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
logP0.1ALOGPS
logP-0.044ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.41 m³·mol⁻¹ChemAxon
Polarizability6.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006853  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB024119  
KNApSAcK IDNot Available
Chemspider ID126119  
KEGG Compound IDC06145  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound142966  
PDB IDNot Available
ChEBI ID28180  
Good Scents IDNot Available
References
General ReferencesNot Available