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Showing NP-Card for 2-Pentenoic acid (NP0338584)

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Record Information
Version2.0
Created at2024-09-11 16:12:07 UTC
Updated at2024-09-11 16:12:07 UTC
NP-MRD IDNP0338584
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Pentenoic acid
Description2-Pentenoic acid, also known as (2E)-2-pentenoate or 5:1, N-3 trans, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. A pent-3-enoic acid in trans- configuration. 2-Pentenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338584 (2-Pentenoic acid)


  Mrv0541 05061306312D          

  7  6  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0338584 (2-Pentenoic acid)

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3D SDF for NP0338584 (2-Pentenoic acid)

  Mrv0541 05061306312D          

  7  6  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338584

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

> <INCHI_KEY>
YIYBQIKDCADOSF-ONEGZZNKSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.556536545892072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.364150952333333

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.031307006720007

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.565900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-pentenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338584 (2-Pentenoic acid)
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PDB for NP0338584 (2-Pentenoic acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.310  -1.334   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0338584 (2-Pentenoic acid)
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SMILES for NP0338584 (2-Pentenoic acid)
CC\C=C\C(O)=O
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INCHI for NP0338584 (2-Pentenoic acid)
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
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Synonyms
ValueSource
(2E)-2-Pentenoic acidChEBI
(e)-2-Pentenic acidChEBI
(e)-2-Pentenoic acidChEBI
(e)-Pent-2-en-1-Oic acidChEBI
5:1, N-3 transChEBI
C5:1, N-3 transChEBI
e-2-PentencarbonsaeureChEBI
Pent-2t-ensaeureChEBI
trans-2-Pentenic acidChEBI
trans-2-Pentenoic acidChEBI
trans-alpha,beta-Penteneoic acidChEBI
trans-Pent-2-ensaeureChEBI
(2E)-2-PentenoateGenerator
(e)-2-PentenateGenerator
(e)-2-PentenoateGenerator
(e)-Pent-2-en-1-OateGenerator
trans-2-PentenateGenerator
trans-2-PentenoateGenerator
trans-a,b-PenteneoateGenerator
trans-a,b-Penteneoic acidGenerator
trans-alpha,beta-PenteneoateGenerator
trans-Α,β-penteneoateGenerator
trans-Α,β-penteneoic acidGenerator
2-PentenoateGenerator
(2Z)-2-Pentenoic acidHMDB
(2Z)-Pent-2-enoic acidHMDB
(Z)-2-Pentenoic acidHMDB
2-En-valproic acidHMDB
2-Ene-vpaHMDB
2-N-Propyl-2-pentenoic acidHMDB
AmicetoseHMDB
C2H5CH=chcoohHMDB
cis-alpha,beta-Penteneoic acidHMDB
b-Ethyl acrylateGenerator
b-Ethyl acrylic acidGenerator
beta-Ethyl acrylateGenerator
Β-ethyl acrylateGenerator
Β-ethyl acrylic acidGenerator
Pent-2-enoic acid, (e)-isomerMeSH
Pent-2-enoic acidMeSH
Chemical FormulaC5H8O2
Average Mass100.1158 Da
Monoisotopic Mass100.05243 Da
IUPAC Name(2E)-pent-2-enoic acid
Traditional Nametrans-2-pentenoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C\C(O)=O
InChI Identifier
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InChI KeyYIYBQIKDCADOSF-ONEGZZNKSA-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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentStraight chain fatty acids  
Alternative Parents
Substituents
  • 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
logP1.19ALOGPS
logP1.36ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.57 m³·mol⁻¹ChemAxon
Polarizability10.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032459  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010036  
KNApSAcK IDNot Available
Chemspider ID553682  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound638122  
PDB IDNot Available
ChEBI ID38366  
Good Scents IDNot Available
References
General ReferencesNot Available