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Showing NP-Card for (E)-2-Heptenoic acid (NP0337213)

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Record Information
Version2.0
Created at2024-09-11 09:51:13 UTC
Updated at2024-09-11 09:51:14 UTC
NP-MRD IDNP0337213
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-2-Heptenoic acid
Description2-Heptenoic acid, also known as 7:1, N-5 trans or (e)-2-heptenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Heptenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Heptenoic acid is a rancid tasting compound. Outside of the human body,. A 2-heptenoic acid having the trans configuration.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337213 ((E)-2-Heptenoic acid)


  Mrv0541 02241216432D          

  9  8  0  0  0  0            999 V2000
   -1.4434   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
M  END
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3D MOL for NP0337213 ((E)-2-Heptenoic acid)

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3D SDF for NP0337213 ((E)-2-Heptenoic acid)

  Mrv0541 02241216432D          

  9  8  0  0  0  0            999 V2000
   -1.4434   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
M  END
> <DATABASE_ID>
NP0337213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+

> <INCHI_KEY>
YURNCBVQZBJDAJ-AATRIKPKSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.364370463538695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hept-2-enoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.253288282333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.196746623470561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-heptenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337213 ((E)-2-Heptenoic acid)
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PDB for NP0337213 ((E)-2-Heptenoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.694  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.076  -2.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.076   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.694   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0337213 ((E)-2-Heptenoic acid)
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SMILES for NP0337213 ((E)-2-Heptenoic acid)
CCCC\C=C\C(O)=O
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INCHI for NP0337213 ((E)-2-Heptenoic acid)
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
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Synonyms
ValueSource
(e)-2-Heptenoic acidChEBI
7:1, N-5 transChEBI
C7:1, N-5 transChEBI
Hept-2t-enoic acidChEBI
Hept-2t-ensaeureChEBI
trans-2-Heptenoic acidChEBI
trans-acide heptene-2-oiqueChEBI
trans-Hept-2-enoic acidChEBI
trans-Hept-2-ensaeureChEBI
(e)-2-HeptenoateGenerator
Hept-2t-enoateGenerator
trans-2-HeptenoateGenerator
trans-Hept-2-enoateGenerator
2-HeptenoateGenerator
(e)-Hept-2-enoic acidHMDB
(e)-Hept-2-enoateHMDB
2-Heptenic acidHMDB
Hept-2-enoic acidHMDB
Hex-1-ene-1-carboxylic acidHMDB
a-HeptenoateGenerator
a-Heptenoic acidGenerator
alpha-HeptenoateGenerator
Α-heptenoateGenerator
Α-heptenoic acidGenerator
Chemical FormulaC7H12O2
Average Mass128.1690 Da
Monoisotopic Mass128.08373 Da
IUPAC Name(2E)-hept-2-enoic acid
Traditional Name(E)-2-heptenoic acid
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChI KeyYURNCBVQZBJDAJ-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.41ALOGPS
logP2.25ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031484  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014141  
KNApSAcK IDNot Available
Chemspider ID4445836  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282709  
PDB IDNot Available
ChEBI ID38364  
Good Scents IDNot Available
References
General ReferencesNot Available