IMPPAT Phytochemical information: 
Cyclopentane, 1,2-dimethyl-3-methylene-, trans-

Cyclopentane, 1,2-dimethyl-3-methylene-, trans-
Summary

SMILES: C[C@@H]1CCC(=C)[C@H]1C
InChI: InChI=1S/C8H14/c1-6-4-5-7(2)8(6)3/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1
InChIKey: SITNPFCTAOJHRR-HTQZYQBOSA-N
DeepSMILES: C[C@@H]CCC=C)[C@H]5C
Scaffold Graph/Node/Bond level: C=C1CCCC1
Scaffold Graph/Node level: CC1CCCC1
Scaffold Graph level: CC1CCCC1
Functional groups: C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
Synonymous chemical names:
cyclopentane,1,2-dimethyl-3-methylene,trans
External chemical identifiers:
CID:CID_91700516
Chemical structure download


Cyclopentane, 1,2-dimethyl-3-methylene-, trans-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 110.2
Log P RDKit 2.61
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 0
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


Cyclopentane, 1,2-dimethyl-3-methylene-, trans-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42


Cyclopentane, 1,2-dimethyl-3-methylene-, trans-
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -5.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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