Np mrd loader

Showing NP-Card for 2-Methylheptanoic acid (NP0336935)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:30:12 UTC
Updated at2024-09-11 08:30:12 UTC
NP-MRD IDNP0336935
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylheptanoic acid
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336935 (2-Methylheptanoic acid)


  Mrv2104 05262311022D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 O   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  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0336935 (2-Methylheptanoic acid)

Download
3D SDF for NP0336935 (2-Methylheptanoic acid)

  Mrv2104 05262311022D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 O   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  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336935

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
NKBWMBRPILTCRD-UHFFFAOYNA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.214

> <EXACT_MASS>
144.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.0632470323796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptanoic acid

> <JCHEM_LOGP>
2.7984510709999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.148228133398498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.249100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336935 (2-Methylheptanoic acid)
Download
PDB for NP0336935 (2-Methylheptanoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.694   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.078   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694   0.384   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.078  -2.694   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.694  -2.694   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    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0336935 (2-Methylheptanoic acid)
Download
SMILES for NP0336935 (2-Methylheptanoic acid)
CCCCCC(C)C(O)=O
Download
INCHI for NP0336935 (2-Methylheptanoic acid)
InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O2
Average Mass144.2140 Da
Monoisotopic Mass144.11503 Da
IUPAC Name2-methylheptanoic acid
Traditional Name2-methylheptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(C)C(O)=O
InChI Identifier
InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyNKBWMBRPILTCRD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.8ChemAxon
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.25 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available