IMPPAT Phytochemical information: 
6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene

6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene
Summary

SMILES: COCOC1(C)CCC(C=C1)C(=C)C
InChI: InChI=1S/C12H20O2/c1-10(2)11-5-7-12(3,8-6-11)14-9-13-4/h5,7,11H,1,6,8-9H2,2-4H3
InChIKey: ZODPWVRIVFMQFH-UHFFFAOYSA-N
DeepSMILES: COCOCC)CCCC=C6))C=C)C
Scaffold Graph/Node/Bond level: C1=CCCCC1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: COCOC; CC=CC; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Menthane monoterpenoids
Synonymous chemical names:
6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene
External chemical identifiers:
CID:CID_562417
Chemical structure download


6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 196.29
Log P RDKit 2.91
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 4
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.508188


6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene
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 -5.45
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