IMPPAT Phytochemical information: 
6-Methyl-5-hepten-2-one
6-Methyl-5-hepten-2-one
Summary

SMILES: CC(=O)CCC=C(C)C
InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N
DeepSMILES: CC=O)CCC=CC)C
Functional groups: CC(C)=O; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Fatty acids|Terpenoids
NP Classifier Superclass: Apocarotenoids|Fatty acyls|Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids|Apocarotenoids (Ψ-)|Oxygenated hydrocarbons
Synonymous chemical names:
6-methylhept-5-en-2-one, 6-methy-5-hepten-2-one, 6-methy1-5-hepten-2-one, 6-methylhept-5-en-2-0ne, 6-methyl–5-hepten-2-one, methyl hcptenone, 6-methyl hept-5-ene-2-one, 6-Methyl-5-hepten-2-one, 6-methyl 5 hepten-2-one, 6-methyl-5 hepten-2-one, 6- methyl-5-hepten-2-one, methyl heptenone, 6-methyl hept-5-en-2-one, Methylheptenone, Methyl heptenone, 6-methyl-hept-5-en-2-one, 6-methyl-5-hepten-2one, sulcatone, 6-methyl-5-hepten-2-one,, 2-methyl-hept-2-en-6-one, 6-methyl-5-hepten-2-one*, 6-methyl-5-hepten-2-one, 6-methyk-hepten-2-one, methylheptenone
External chemical identifiers:
CID:CID_9862; ChEMBL:CHEMBL46340; ChEBI:CHEBI:16310; ZINC:ZINC000000896810; FDASRS:448353S93V; SureChEMBL:SCHEMBL157735; MolPort-001-788-424
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-Methyl-5-hepten-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.2
Log P RDKit 2.32
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
6-Methyl-5-hepten-2-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53
6-Methyl-5-hepten-2-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.73
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No