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Showing NP-Card for 2-Methyl-4-pentenoic acid (NP0337838)

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Record Information
Version2.0
Created at2024-09-11 12:41:00 UTC
Updated at2024-09-11 12:41:01 UTC
NP-MRD IDNP0337838
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-4-pentenoic acid
Description 2-Methyl-4-pentenoic acid was first documented in 2014 (PMID: 24932726). Based on a literature review very few articles have been published on 2-Methyl-4-pentenoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337838 (2-Methyl-4-pentenoic acid)


  Mrv2104 05262315132D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
M  END
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3D MOL for NP0337838 (2-Methyl-4-pentenoic acid)

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3D SDF for NP0337838 (2-Methyl-4-pentenoic acid)

  Mrv2104 05262315132D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
M  END
> <DATABASE_ID>
NP0337838

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)

> <INCHI_KEY>
HVRZYSHVZOELOH-UHFFFAOYNA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.104993051593683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpent-4-enoic acid

> <JCHEM_LOGP>
1.6053257546666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936947920798141

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.091200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-pentenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337838 (2-Methyl-4-pentenoic acid)
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PDB for NP0337838 (2-Methyl-4-pentenoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       2.619  -1.572   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.271  -0.823   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.075  -1.572   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.619   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.272   0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.075   1.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.271   0.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.619   1.421   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    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 NP0337838 (2-Methyl-4-pentenoic acid)
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SMILES for NP0337838 (2-Methyl-4-pentenoic acid)
CC(CC=C)C(O)=O
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INCHI for NP0337838 (2-Methyl-4-pentenoic acid)
InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
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Synonyms
ValueSource
2-Methyl-4-pentenoateGenerator
Chemical FormulaC6H10O2
Average Mass114.1440 Da
Monoisotopic Mass114.06808 Da
IUPAC Name2-methylpent-4-enoic acid
Traditional Name2-methyl-4-pentenoic acid
CAS Registry NumberNot Available
SMILES
CC(CC=C)C(O)=O
InChI Identifier
InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
InChI KeyHVRZYSHVZOELOH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.61ChemAxon
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.09 m³·mol⁻¹ChemAxon
Polarizability12.1 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wurth JJ, Blumenthal NR, Shastri VP: Hydrophilization of poly(caprolactone) copolymers through introduction of oligo(ethylene glycol) moieties. PLoS One. 2014 Jun 16;9(6):e99157. doi: 10.1371/journal.pone.0099157. eCollection  2014. [PubMed:24932726  ]