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Showing NP-Card for 2-heptenal (NP0253392)

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Record Information
Version2.0
Created at2022-09-07 17:15:08 UTC
Updated at2022-09-07 17:15:08 UTC
NP-MRD IDNP0253392
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-heptenal
DescriptionHept-2-enal, also known as 3-butylacrolein, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-heptenal is found in Aloe africana, Aspalathus linearis, Fragaria ananassa, Juglans nigra and Vaccinium macrocarpon. 2-heptenal was first documented in 1948 (PMID: 18875127). Hept-2-enal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0253392 (2-heptenal)


  Mrv1533005011518162D          

  8  7  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for NP0253392 (2-heptenal)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0476    1.2051    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.2646    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.7870   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.5812    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.1033   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.3815   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.0317   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    1.6213   -0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.7820   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.5939    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    1.4027    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.4468   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.7834    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.2636   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -1.8763   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.1802    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.4436    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.1569   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.8918   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    1.6363   -0.0303 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  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  END
Download

3D SDF for NP0253392 (2-heptenal)


  Mrv1533005011518162D          

  8  7  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3

> <INCHI_KEY>
NDFKTBCGKNOHPJ-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.172

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.585285157409732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hept-2-enal

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.09467203

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203719992137635

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.842499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptenal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0253392 (2-heptenal)

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PDB for NP0253392 (2-heptenal)
HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0253392 (2-heptenal)
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SMILES for NP0253392 (2-heptenal)
CCCCC=CC=O
Download
INCHI for NP0253392 (2-heptenal)
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
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View in JSmol
Synonyms
ValueSource
2-HeptenalChEBI
3-ButylacroleinChEBI
ButylacroleinChEBI
Chemical FormulaC7H12O
Average Mass112.1720 Da
Monoisotopic Mass112.08882 Da
IUPAC Namehept-2-enal
Traditional Name2-heptenal
CAS Registry NumberNot Available
SMILES
CCCCC=CC=O
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
InChI KeyNDFKTBCGKNOHPJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe africanaLOTUS Database
Aspalathus linearisLOTUS Database
Fragaria x ananassaLOTUS Database
Juglans nigraLOTUS Database
Vaccinium macrocarponLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.3ALOGPS
logP2.09ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability13.59 ųChemAxon
Number of Rings0ChemAxon
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17167  
PDB IDNot Available
ChEBI ID61724  
Good Scents IDNot Available
References
General References
  1. MARTIN CJ, SCHEPARTZ AI, DAUBERT BF: The preparation of 2-heptenal and 2-nonenal. J Am Chem Soc. 1948 Jul;70(7):2601. doi: 10.1021/ja01187a511. [PubMed:18875127  ] 
  2. LOTUS database [Link]