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Showing NP-Card for 3-Hydroxy-5-methyl-2-hexanone (NP0333892)

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Record Information
Version2.0
Created at2024-09-09 21:09:00 UTC
Updated at2024-09-09 21:09:01 UTC
NP-MRD IDNP0333892
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxy-5-methyl-2-hexanone
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)


  Mrv2104 05242323412D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)

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3D SDF for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)

  Mrv2104 05242323412D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333892

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3

> <INCHI_KEY>
LZDPYURTPRCDJG-UHFFFAOYNA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.187

> <EXACT_MASS>
130.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.845958602959147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-methylhexan-2-one

> <JCHEM_LOGP>
1.1119061610000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.694973953350686

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410877597510034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4938781006280775

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.064499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-methyl-hexan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)
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PDB for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)
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SMILES for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)
CC(C)CC(O)C(C)=O
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INCHI for NP0333892 (3-Hydroxy-5-methyl-2-hexanone)
InChI=1/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
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SynonymsNot Available
Chemical FormulaC7H14O2
Average Mass130.1870 Da
Monoisotopic Mass130.09938 Da
IUPAC Name3-hydroxy-5-methylhexan-2-one
Traditional Name3-hydroxy-5-methyl-hexan-2-one
CAS Registry NumberNot Available
SMILES
CC(C)CC(O)C(C)=O
InChI Identifier
InChI=1/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
InChI KeyLZDPYURTPRCDJG-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
logP1.11ChemAxon
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.06 m³·mol⁻¹ChemAxon
Polarizability14.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available