1,2-dicyclohexylethylcyclohexane

C60H108 — CID 158413043

IUPAC1,2-dicyclohexylethylcyclohexane
SMILESC1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/3C20H36/c3*1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h3*17-20H,1-16H2
InChIKeyGZNVGXLYNYCIEX-UHFFFAOYSA-N
MW829.52 g/mol
LogP20.20
Rot. Bonds12

About 1,2-dicyclohexylethylcyclohexane

1,2-dicyclohexylethylcyclohexane (PubChem CID 158413043) has the molecular formula C60H108 and a molecular weight of 829.52 g/mol. Its IUPAC name is 1,2-dicyclohexylethylcyclohexane.

Molecular Properties

Compound Name1,2-dicyclohexylethylcyclohexane
PubChem CID158413043
Molecular FormulaC60H108
Molecular Weight829.52 g/mol
Exact Mass828.85
IUPAC Name1,2-dicyclohexylethylcyclohexane
SMILESC1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/3C20H36/c3*1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h3*17-20H,1-16H2
InChIKeyGZNVGXLYNYCIEX-UHFFFAOYSA-N
XLogP20.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.52
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2-dicyclopropylethylcyclobutane
CID 57317303
(1S)-1,2-dicyclohexylethanamine
CID 44574818
2-cycloheptyl-1-cyclopentylethanamine
CID 115779065
2-cyclobutyl-1-cycloheptylethanamine
CID 65457005
3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 86096115
(1-cyclobutyl-3-cyclopentylpropan-2-yl)cyclohexane
CID 174717926
(1-cyclohexyl-2-fluoroethyl)cyclohexane
CID 162165643
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
(3S,4S)-4-amino-1,1,5-tricyclohexylpentan-3-ol
CID 57278444
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
(1-cyclopentyl-3-methylbutan-2-yl)cyclohexane
CID 143562846
(1-cycloheptyl-2-cyclohexylethyl)hydrazine
CID 105231955

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexylethylcyclohexane?
The IUPAC name of 1,2-dicyclohexylethylcyclohexane (CID 158413043) is 1,2-dicyclohexylethylcyclohexane.
What is the SMILES notation for 1,2-dicyclohexylethylcyclohexane?
The canonical SMILES for 1,2-dicyclohexylethylcyclohexane is C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of 1,2-dicyclohexylethylcyclohexane?
The InChIKey is GZNVGXLYNYCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H36/c3*1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h3*17-20H,1-16H2.
What are the key properties of 1,2-dicyclohexylethylcyclohexane?
1,2-dicyclohexylethylcyclohexane has a molecular weight of 829.52 g/mol, XLogP of 20.20, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexylethylcyclohexane is sourced from PubChem (CID 158413043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).