Np mrd loader

Showing NP-Card for Neodecanoic acid (NP0047232)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:36:46 UTC
Updated at2022-03-17 20:36:46 UTC
NP-MRD IDNP0047232
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeodecanoic acid
DescriptionNeodecanoic acid, also known as neodecanoate, 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. Neodecanoic acid is a very weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047232 (Neodecanoic acid)


  Mrv0541 02241220572D          

 12 11  0  0  0  0            999 V2000
    4.6791   -1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.2845    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for NP0047232 (Neodecanoic acid)

Download
3D SDF for NP0047232 (Neodecanoic acid)

  Mrv0541 02241220572D          

 12 11  0  0  0  0            999 V2000
    4.6791   -1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.2845    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047232

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)

> <INCHI_KEY>
PKJSRUTWBDIWAR-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.592005203759086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-2,5-dimethylhexanoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.6414844693333324

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.165728137972517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.2987

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-2,5-dimethylhexanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0047232 (Neodecanoic acid)
Download
PDB for NP0047232 (Neodecanoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.734  -2.886   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.255  -2.459   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.145  -3.527   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.885  -0.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.322  -0.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.380  -0.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.448  -1.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.943  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.370   0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.010  -2.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.515   0.531   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7   12                                             
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0047232 (Neodecanoic acid)
Download
SMILES for NP0047232 (Neodecanoic acid)
CCC(C)(CCC(C)C)C(O)=O
Download
INCHI for NP0047232 (Neodecanoic acid)
InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)
Download
View in JSmol
Synonyms
ValueSource
NeodecanoateGenerator
Chemical FormulaC10H20O2
Average Mass172.2646 Da
Monoisotopic Mass172.14633 Da
IUPAC Name2-ethyl-2,5-dimethylhexanoic acid
Traditional Name2-ethyl-2,5-dimethylhexanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)(CCC(C)C)C(O)=O
InChI Identifier
InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)
InChI KeyPKJSRUTWBDIWAR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
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
    • 

  • Methyl-branched fatty acid
    • 

  • 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
logP3.37ALOGPS
logP3.64ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007903  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeodecanoic acid  
METLIN IDNot Available
PubChem Compound62817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available