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Showing NP-Card for (±)-2-Methylhexanal (NP0335785)

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Record Information
Version2.0
Created at2024-09-11 03:13:35 UTC
Updated at2024-09-11 03:13:35 UTC
NP-MRD IDNP0335785
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-2-Methylhexanal
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335785 ((±)-2-Methylhexanal)


  Mrv2104 05262305452D          

  8  7  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for NP0335785 ((±)-2-Methylhexanal)

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3D SDF for NP0335785 ((±)-2-Methylhexanal)

  Mrv2104 05262305452D          

  8  7  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
BHVGMUDWABJNRC-UHFFFAOYNA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.188

> <EXACT_MASS>
114.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.144808193060806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexanal

> <JCHEM_LOGP>
2.195266153666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.080289467229818

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270666973927

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.7227

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexanal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335785 ((±)-2-Methylhexanal)
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PDB for NP0335785 ((±)-2-Methylhexanal)
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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    7    8                                                       
CONECT    7    2    5    6                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0335785 ((±)-2-Methylhexanal)
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SMILES for NP0335785 ((±)-2-Methylhexanal)
CCCCC(C)C=O
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INCHI for NP0335785 ((±)-2-Methylhexanal)
InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3
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SynonymsNot Available
Chemical FormulaC7H14O
Average Mass114.1880 Da
Monoisotopic Mass114.10447 Da
IUPAC Name2-methylhexanal
Traditional Name2-methylhexanal
CAS Registry NumberNot Available
SMILES
CCCCC(C)C=O
InChI Identifier
InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3
InChI KeyBHVGMUDWABJNRC-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
logP2.2ChemAxon
pKa (Strongest Acidic)18.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.72 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available