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Showing NP-Card for 2-phenylhexanoic acid (NP0228296)

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Record Information
Version2.0
Created at2022-09-06 07:53:36 UTC
Updated at2022-09-06 07:53:36 UTC
NP-MRD IDNP0228296
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-phenylhexanoic acid
Description2-Phenylhexanoic acid 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. Based on a literature review very few articles have been published on 2-phenylhexanoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0228296 (2-phenylhexanoic acid)


  Mrv1652309062209532D          

 14 14  0  0  0  0            999 V2000
    1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.0309    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0228296 (2-phenylhexanoic acid)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3366    0.9646    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    0.5357    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.3661   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.0677    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.2367   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3249    1.0511   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.1505   -2.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    2.1517   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -0.6602   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.0940    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.3160    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.4998    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -2.2559   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.8458   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    0.5287   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    2.0776    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.8107    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.4245    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.3524    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.4553   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.2941   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.7225    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -0.9943    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.9791   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    2.6956   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.0474    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3150    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.8012    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -3.1914   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -2.4298   -1.5895 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  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for NP0228296 (2-phenylhexanoic acid)


  Mrv1652309062209532D          

 14 14  0  0  0  0            999 V2000
    1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.0309    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)

> <INCHI_KEY>
PGIOANNVJQQCDT-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.90507994409696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylhexanoic acid

> <JCHEM_LOGP>
3.4876863786666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781255643149338

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.74310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylhexanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0228296 (2-phenylhexanoic acid)

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PDB for NP0228296 (2-phenylhexanoic acid)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.231  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -6.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -6.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.851  -4.056   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.161  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.621  -8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.161  -8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931  -9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.161 -10.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.621 -10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.851  -9.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0228296 (2-phenylhexanoic acid)
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SMILES for NP0228296 (2-phenylhexanoic acid)
CCCCC(C(O)=O)C1=CC=CC=C1
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INCHI for NP0228296 (2-phenylhexanoic acid)
InChI=1S/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)
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View in JSmol
Synonyms
ValueSource
2-PhenylhexanoateGenerator
Chemical FormulaC12H16O2
Average Mass192.2580 Da
Monoisotopic Mass192.11503 Da
IUPAC Name2-phenylhexanoic acid
Traditional Name2-phenylhexanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC(C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)
InChI KeyPGIOANNVJQQCDT-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 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
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.49ChemAxon
pKa (Strongest Acidic)4.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.74 m³·mol⁻¹ChemAxon
Polarizability21.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30215  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32601  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]