3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile

C22H37N — CID 23041174

IUPAC3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C2CCC(C3CCCC(C)(C#N)C3)CC2)CC1
InChIInChI=1S/C22H37N/c1-3-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-5-4-14-22(2,15-21)16-23/h17-21H,3-15H2,1-2H3
InChIKeyWODPUSUJHWRERQ-UHFFFAOYSA-N
MW315.55 g/mol
LogP6.73
Rot. Bonds3

About 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile

3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile (PubChem CID 23041174) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile
PubChem CID23041174
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C2CCC(C3CCCC(C)(C#N)C3)CC2)CC1
InChIInChI=1S/C22H37N/c1-3-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-5-4-14-22(2,15-21)16-23/h17-21H,3-15H2,1-2H3
InChIKeyWODPUSUJHWRERQ-UHFFFAOYSA-N
XLogP6.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile (CID 23041174) is 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile is CCC1CCC(C2CCC(C3CCCC(C)(C#N)C3)CC2)CC1.
What is the InChIKey of 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile?
The InChIKey is WODPUSUJHWRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-3-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-5-4-14-22(2,15-21)16-23/h17-21H,3-15H2,1-2H3.
What are the key properties of 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile?
3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile has a molecular weight of 315.55 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 23041174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).