IMPPAT Phytochemical information: 
Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
Summary

SMILES: CCCC/C=C/C=C/CCC1CCC(=O)C1
InChI: InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(16)13-14/h5-8,14H,2-4,9-13H2,1H3/b6-5+,8-7+
InChIKey: MUCZESFIYHKOBE-BSWSSELBSA-N
DeepSMILES: CCCC/C=C/C=C/CCCCCC=O)C5
Scaffold Graph/Node/Bond level: O=C1CCCC1
Scaffold Graph/Node level: OC1CCCC1
Scaffold Graph level: CC1CCCC1
Functional groups: C/C=C/C=C/C; CC(=O)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
Synonymous chemical names:
3-[(3e,5e)-deca-3,5-dienyl]cyclopentan-1-one, Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
External chemical identifiers:
CID:CID_5362837
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.36
Log P RDKit 4.44
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 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
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 0.457729
Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No