3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile

C16H27N — CID 23041412

IUPAC3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C2CCCC(C)(C#N)C2)CC1
InChIInChI=1S/C16H27N/c1-3-13-6-8-14(9-7-13)15-5-4-10-16(2,11-15)12-17/h13-15H,3-11H2,1-2H3
InChIKeyCWYJNOVXBHOPNB-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.92
Rot. Bonds2

About 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile

3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile (PubChem CID 23041412) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile
PubChem CID23041412
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C2CCCC(C)(C#N)C2)CC1
InChIInChI=1S/C16H27N/c1-3-13-6-8-14(9-7-13)15-5-4-10-16(2,11-15)12-17/h13-15H,3-11H2,1-2H3
InChIKeyCWYJNOVXBHOPNB-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile (CID 23041412) is 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile is CCC1CCC(C2CCCC(C)(C#N)C2)CC1.
What is the InChIKey of 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile?
The InChIKey is CWYJNOVXBHOPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-3-13-6-8-14(9-7-13)15-5-4-10-16(2,11-15)12-17/h13-15H,3-11H2,1-2H3.
What are the key properties of 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile?
3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile has a molecular weight of 233.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 23041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).