IMPPAT Phytochemical information: 
2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-

2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
Summary

SMILES: CC(C/C(=C/CC/C(=C/C1CC(=O)O1)/C)/C)C
InChI: InChI=1S/C15H24O2/c1-11(2)8-12(3)6-5-7-13(4)9-14-10-15(16)17-14/h6,9,11,14H,5,7-8,10H2,1-4H3/b12-6+,13-9+
InChIKey: ORDKFPCMUNXMSK-IWFZMGPQSA-N
DeepSMILES: CCC/C=C/CC/C=C/CCC=O)O4)))))/C)))))/C)))C
Scaffold Graph/Node/Bond level: O=C1CCO1
Scaffold Graph/Node level: OC1CCO1
Scaffold Graph level: CC1CCC1
Functional groups: C/C=C(/C)C; O=C1CCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Beta propiolactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
External chemical identifiers:
CID:CID_5374651
Chemical structure download


2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 236.36
Log P RDKit 4.02
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
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 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
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 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
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 0.514042


2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
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 -4.59
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No