1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile

C23H39N — CID 54332236

IUPAC1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(C2(C3CCCCC3)CCCCC2)CC1
InChIInChI=1S/C23H39N/c1-2-3-14-22(19-24)17-12-21(13-18-22)23(15-8-5-9-16-23)20-10-6-4-7-11-20/h20-21H,2-18H2,1H3
InChIKeySZDKJBDBDZBTOA-UHFFFAOYSA-N
MW329.57 g/mol
LogP7.41
Rot. Bonds5

About 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile

1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 54332236) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID54332236
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(C2(C3CCCCC3)CCCCC2)CC1
InChIInChI=1S/C23H39N/c1-2-3-14-22(19-24)17-12-21(13-18-22)23(15-8-5-9-16-23)20-10-6-4-7-11-20/h20-21H,2-18H2,1H3
InChIKeySZDKJBDBDZBTOA-UHFFFAOYSA-N
XLogP7.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile (CID 54332236) is 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile is CCCCC1(C#N)CCC(C2(C3CCCCC3)CCCCC2)CC1.
What is the InChIKey of 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is SZDKJBDBDZBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-2-3-14-22(19-24)17-12-21(13-18-22)23(15-8-5-9-16-23)20-10-6-4-7-11-20/h20-21H,2-18H2,1H3.
What are the key properties of 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile?
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 54332236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).