IMPPAT Phytochemical information: 
6-Methyl-3,5-heptadien-2-one
6-Methyl-3,5-heptadien-2-one
Summary

SMILES: CC(=C/C=C/C(=O)C)C
InChI: InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChIKey: KSKXSFZGARKWOW-GQCTYLIASA-N
DeepSMILES: CC=C/C=C/C=O)C)))))C
Functional groups: CC(=O)/C=C/C=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
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Oxygenated hydrocarbons
Synonymous chemical names:
86- methyl-3,5-heptadien-2-one, 6-methylhepta-3,5-dien-2-one, 6-methyl-3,5-heptadien-2-one, 6-methyl-3,5-heptadien-2-one *, 6-methyl-3,5-heptadien-2-one c, 6-methyl-3,5-heptadiene-2-one, (e)-6-methyl-3,5-heptadien-2-one
External chemical identifiers:
CID:CID_5370101; ZINC:ZINC000002018343; FDASRS:P7CMP2E76C; SureChEMBL:SCHEMBL873402; MolPort-002-501-770
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-Methyl-3,5-heptadien-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 124.18
Log P RDKit 2.1
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 5
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 2
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-3,5-heptadien-2-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.406692
6-Methyl-3,5-heptadien-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 -5.61
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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