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Showing NP-Card for 6-Hydroxy-4,6-dimethyl-3-hepten-2-one (NP0337184)

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Record Information
Version2.0
Created at2024-09-11 09:42:28 UTC
Updated at2024-09-11 09:42:29 UTC
NP-MRD IDNP0337184
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxy-4,6-dimethyl-3-hepten-2-one
Description6-Hydroxy-4,6-dimethyl-3-hepten-2-one belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 6-Hydroxy-4,6-dimethyl-3-hepten-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6-Hydroxy-4,6-dimethyl-3-hepten-2-one has been detected, but not quantified in, several different foods, such as orange bell peppers, herbs and spices, red bell peppers, green bell peppers, and yellow bell peppers. This could make 6-hydroxy-4,6-dimethyl-3-hepten-2-one a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)


  Mrv0541 05061311222D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)

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3D SDF for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)

  Mrv0541 05061311222D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337184

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5-

> <INCHI_KEY>
OAHJSCYHJQJALB-ALCCZGGFSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.84595389050198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.1976108230000007

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.76834344496934

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.782980696580136

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1439795939773538

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.3847

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)
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PDB for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310   2.874   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   10                                                  
CONECT    9    3    4    6   11                                             
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)
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SMILES for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)
CC(=O)\C=C(\C)CC(C)(C)O
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INCHI for NP0337184 (6-Hydroxy-4,6-dimethyl-3-hepten-2-one)
InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5-
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SynonymsNot Available
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Name(3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one
Traditional Name(3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)\C=C(\C)CC(C)(C)O
InChI Identifier
InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5-
InChI KeyOAHJSCYHJQJALB-ALCCZGGFSA-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Alpha,beta-unsaturated ketone
    • 

  • Tertiary alcohol
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.88ALOGPS
logP1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.78ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.38 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039736  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019378  
KNApSAcK IDNot Available
Chemspider ID9789953  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11615204  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available