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Showing NP-Card for 4E-Octenoic acid (NP0334911)

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Record Information
Version2.0
Created at2024-09-10 23:02:33 UTC
Updated at2024-09-10 23:02:33 UTC
NP-MRD IDNP0334911
Secondary Accession NumbersNone
Natural Product Identification
Common Name4E-Octenoic acid
Description(E)-4-Octenoic acid, also known as (e)-4-octenoate, 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 (E)-4-Octenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E)-4-Octenoic acid is a greasy tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334911 (4E-Octenoic acid)


  Mrv0541 02241207452D          

 10  9  0  0  0  0            999 V2000
   -2.1443   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.2367    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
  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
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0334911 (4E-Octenoic acid)

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3D SDF for NP0334911 (4E-Octenoic acid)

  Mrv0541 02241207452D          

 10  9  0  0  0  0            999 V2000
   -2.1443   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.2367    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
  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
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334911

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+

> <INCHI_KEY>
PFHBCQFBHMBAMC-SNAWJCMRSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5992858159195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-oct-4-enoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.3381118009999997

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.108221719731401

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3922

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-oct-4-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334911 (4E-Octenoic acid)
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PDB for NP0334911 (4E-Octenoic 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  C   UNK     0      -4.003  -2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.003  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.617   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.385  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.385  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.617   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.617   1.539   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.003   2.309   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.385   2.309   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    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0334911 (4E-Octenoic acid)
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SMILES for NP0334911 (4E-Octenoic acid)
CCC\C=C\CCC(O)=O
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INCHI for NP0334911 (4E-Octenoic acid)
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+
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View in JSmol
Synonyms
ValueSource
(e)-4-OctenoateGenerator
4E-OctenoateGenerator
Chemical FormulaC8H14O2
Average Mass142.1956 Da
Monoisotopic Mass142.09938 Da
IUPAC Name(4E)-oct-4-enoic acid
Traditional Name(4E)-oct-4-enoic acid
CAS Registry NumberNot Available
SMILES
CCC\C=C\CCC(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+
InChI KeyPFHBCQFBHMBAMC-SNAWJCMRSA-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 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
logP2.53ALOGPS
logP2.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.39 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039793  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019443  
KNApSAcK IDNot Available
Chemspider ID4938791  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433715  
PDB IDNot Available
ChEBI ID37316  
Good Scents IDNot Available
References
General References