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Showing NP-Card for alpha-Ketooctanoic acid (NP0339217)

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Record Information
Version2.0
Created at2024-09-11 20:28:04 UTC
Updated at2024-09-11 20:28:04 UTC
NP-MRD IDNP0339217
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Ketooctanoic acid
DescriptionAlpha-Ketooctanoic acid, also known as alpha-ketooctanoate or 2-oxocaprylate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Alpha-Ketooctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339217 (alpha-Ketooctanoic acid)


  Mrv1652303102016502D          

 11 10  0  0  0  0            999 V2000
    7.1467  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592  -16.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -16.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -17.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -16.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -17.4892    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for NP0339217 (alpha-Ketooctanoic acid)

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3D SDF for NP0339217 (alpha-Ketooctanoic acid)

  Mrv1652303102016502D          

 11 10  0  0  0  0            999 V2000
    7.1467  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592  -16.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -16.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -17.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -16.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -17.4892    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339217

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
GPPUPQFYDYLTIY-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.350067805060064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxooctanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.5446844603333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7389876825890194

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656703205204686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-n-caprylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339217 (alpha-Ketooctanoic acid)
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PDB for NP0339217 (alpha-Ketooctanoic acid)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      13.341 -27.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.881 -27.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.651 -28.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.191 -28.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.961 -29.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.501 -29.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.271 -31.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.811 -31.313   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.581 -32.647   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.581 -29.979   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.501 -32.647   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0339217 (alpha-Ketooctanoic acid)
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SMILES for NP0339217 (alpha-Ketooctanoic acid)
CCCCCCC(=O)C(O)=O
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INCHI for NP0339217 (alpha-Ketooctanoic acid)
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
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Synonyms
ValueSource
a-KetooctanoateGenerator
a-Ketooctanoic acidGenerator
alpha-KetooctanoateGenerator
Α-ketooctanoateGenerator
Α-ketooctanoic acidGenerator
2-OxocaprylateHMDB
2-Oxocaprylic acidHMDB
2-OxooctanoateHMDB
2-Oxooctanoic acidHMDB
alpha-KETOCAPRYLATEHMDB
alpha-KETOCAPRYLIC ACIDHMDB
2-Keto-N-caprylateGenerator
Chemical FormulaC8H14O3
Average Mass158.1950 Da
Monoisotopic Mass158.09429 Da
IUPAC Name2-oxooctanoic acid
Traditional Name2-keto-n-caprylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChI KeyGPPUPQFYDYLTIY-UHFFFAOYSA-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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12  carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassMedium-chain keto acids and derivatives  
Direct ParentMedium-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain keto acid
    • 

  • Alpha-keto acid
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • 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
logP2.17ALOGPS
logP2.54ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.02 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013211  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029336  
KNApSAcK IDNot Available
Chemspider ID60921  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67600  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available