Showing NP-Card for 2,4-Dimethyl-2-pentenoic acid (NP0338043)

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Record Information
Version2.0
Created at2024-09-11 13:35:11 UTC
Updated at2024-09-11 13:35:11 UTC
NP-MRD IDNP0338043
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dimethyl-2-pentenoic acid
Description2,4-Dimethyl-2-pentenoic acid, also known as fema 3143, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2,4-Dimethyl-2-pentenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2,4-Dimethyl-2-pentenoic acid is an acidic, cheese, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338043 (2,4-Dimethyl-2-pentenoic acid)

  Mrv0541 02241219302D          

  9  8  0  0  0  0            999 V2000
   -1.0309   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.0309    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0338043 (2,4-Dimethyl-2-pentenoic acid)

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3D SDF for NP0338043 (2,4-Dimethyl-2-pentenoic acid)
  Mrv0541 02241219302D          

  9  8  0  0  0  0            999 V2000
   -1.0309   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.0309    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

> <INCHI_KEY>
DMHLGGQHOSTMJG-GQCTYLIASA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.126978081579953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,4-dimethylpent-2-enoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.0467205380000006

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.134604576066814

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.4716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2,4-dimethylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338043 (2,4-Dimethyl-2-pentenoic acid)
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PDB for NP0338043 (2,4-Dimethyl-2-pentenoic 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      -1.924  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.924  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.310   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.692  -1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.310  -0.384   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.078   0.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.078   1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    5    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 NP0338043 (2,4-Dimethyl-2-pentenoic acid)
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SMILES for NP0338043 (2,4-Dimethyl-2-pentenoic acid)
CC(C)\C=C(/C)C(O)=O
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INCHI for NP0338043 (2,4-Dimethyl-2-pentenoic acid)
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
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Synonyms
ValueSource
2,4-Dimethyl-2-pentenoateGenerator
FEMA 3143HMDB
Chemical FormulaC7H12O2
Average Mass128.1690 Da
Monoisotopic Mass128.08373 Da
IUPAC Name(2E)-2,4-dimethylpent-2-enoic acid
Traditional Name(2E)-2,4-dimethylpent-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C)\C=C(/C)C(O)=O
InChI Identifier
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
InChI KeyDMHLGGQHOSTMJG-GQCTYLIASA-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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMethyl-branched fatty acids  
Alternative Parents
Substituents
  • Methyl-branched fatty acid
    • 

  • Unsaturated 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
logP1.86ALOGPS
logP2.05ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)5.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.47 m³·mol⁻¹ChemAxon
Polarizability14.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039819  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019470  
KNApSAcK IDNot Available
Chemspider ID4515080  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362565  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References