Np mrd loader

Showing NP-Card for 2-isopropylpentanoic acid (NP0276846)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 01:10:08 UTC
Updated at2022-09-09 01:10:09 UTC
NP-MRD IDNP0276846
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-isopropylpentanoic acid
Description2-Isopropylpentanoic acid, also known as 2-ipp acid, 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-isopropylpentanoic acid is found in Foeniculum vulgare. 2-isopropylpentanoic acid was first documented in 1998 (PMID: 9621342). Based on a literature review very few articles have been published on 2-Isopropylpentanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0276846 (2-isopropylpentanoic acid)


  Mrv1652309092203102D          

 10  9  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0276846 (2-isopropylpentanoic acid)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.7336   -0.9142   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.5359   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.6165   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.3034    0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3864    1.7296    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.1303   -1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    2.7208    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.1817    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.1872    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    0.6038   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.4427   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -1.6179    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    0.0120    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.3619   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -1.3848   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -0.4292   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.6580   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.0186    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    3.4113    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.8822    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -1.1106    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -1.7830    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7207    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.6151    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.1565   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.6236   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  7 19  1  0
M  END
Download

3D SDF for NP0276846 (2-isopropylpentanoic acid)


  Mrv1652309092203102D          

 10  9  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276846

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)

> <INCHI_KEY>
ODPKTGAWWHZBOY-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.214

> <EXACT_MASS>
144.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81042027164947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)pentanoic acid

> <JCHEM_LOGP>
2.640901502333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.14080144103478

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.1967

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylpentanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0276846 (2-isopropylpentanoic acid)

Download
PDB for NP0276846 (2-isopropylpentanoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0276846 (2-isopropylpentanoic acid)
Download
SMILES for NP0276846 (2-isopropylpentanoic acid)
CCCC(C(C)C)C(O)=O
Download
INCHI for NP0276846 (2-isopropylpentanoic acid)
InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
Download
View in JSmol
Synonyms
ValueSource
2-IsopropylpentanoateGenerator
2-IPP acidMeSH
Chemical FormulaC8H16O2
Average Mass144.2140 Da
Monoisotopic Mass144.11503 Da
IUPAC Name2-(propan-2-yl)pentanoic acid
Traditional Name2-isopropylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(C(C)C)C(O)=O
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChI KeyODPKTGAWWHZBOY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Foeniculum vulgareLOTUS Database
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
    • 

  • 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
logP2.64ChemAxon
pKa (Strongest Acidic)5.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.2 m³·mol⁻¹ChemAxon
Polarizability16.81 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 ID130082  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147513  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Skladchikova G, Berezin V, Bock E: Valproic acid, but not its non-teratogenic analogue 2-isopropylpentanoic acid, affects proliferation, viability and neuronal differentiation of the human teratocarcinoma cell line NTera-2. Neurotoxicology. 1998 Jun;19(3):357-70. [PubMed:9621342  ] 
  2. LOTUS database [Link]