IMPPAT Phytochemical information: 
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
Summary

SMILES: CC(=O)CC/C=C(/CCC(=C)C(C)C)\C
InChI: InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+
InChIKey: GVHYGHSXSIDTDI-KPKJPENVSA-N
DeepSMILES: CC=O)CC/C=C/CCC=C)CC)C)))))\C
Functional groups: CC(C)=O; C/C=C(/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:
(e)-9-isopropyl-6-methyl-5,9-decadiene-2-one, (E)-9-isopropyl-6-methyl-5,9-decadiene-2-one
External chemical identifiers:
CID:CID_5318635; ChEBI:CHEBI:171807
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 208.35
Log P RDKit 4.29
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 14
Number of heavy atoms RDKit 15
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 9
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 7
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
(E)-6,10-Dimethyl-9-methylene-5-undecen-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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.570196
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No