2,3-bis(1-butylcyclohexyl)propanenitrile

C23H41N — CID 57225511

IUPAC2,3-bis(1-butylcyclohexyl)propanenitrile
SMILESCCCCC1(CC(C#N)C2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C23H41N/c1-3-5-13-22(14-9-7-10-15-22)19-21(20-24)23(16-6-4-2)17-11-8-12-18-23/h21H,3-19H2,1-2H3
InChIKeyNLKKUJFKEZVIKJ-UHFFFAOYSA-N
MW331.59 g/mol
LogP7.80
Rot. Bonds9

About 2,3-bis(1-butylcyclohexyl)propanenitrile

2,3-bis(1-butylcyclohexyl)propanenitrile (PubChem CID 57225511) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 2,3-bis(1-butylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2,3-bis(1-butylcyclohexyl)propanenitrile
PubChem CID57225511
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name2,3-bis(1-butylcyclohexyl)propanenitrile
SMILESCCCCC1(CC(C#N)C2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C23H41N/c1-3-5-13-22(14-9-7-10-15-22)19-21(20-24)23(16-6-4-2)17-11-8-12-18-23/h21H,3-19H2,1-2H3
InChIKeyNLKKUJFKEZVIKJ-UHFFFAOYSA-N
XLogP7.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-butylcyclohexyl)propanenitrile?
The IUPAC name of 2,3-bis(1-butylcyclohexyl)propanenitrile (CID 57225511) is 2,3-bis(1-butylcyclohexyl)propanenitrile.
What is the SMILES notation for 2,3-bis(1-butylcyclohexyl)propanenitrile?
The canonical SMILES for 2,3-bis(1-butylcyclohexyl)propanenitrile is CCCCC1(CC(C#N)C2(CCCC)CCCCC2)CCCCC1.
What is the InChIKey of 2,3-bis(1-butylcyclohexyl)propanenitrile?
The InChIKey is NLKKUJFKEZVIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N/c1-3-5-13-22(14-9-7-10-15-22)19-21(20-24)23(16-6-4-2)17-11-8-12-18-23/h21H,3-19H2,1-2H3.
What are the key properties of 2,3-bis(1-butylcyclohexyl)propanenitrile?
2,3-bis(1-butylcyclohexyl)propanenitrile has a molecular weight of 331.59 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-butylcyclohexyl)propanenitrile is sourced from PubChem (CID 57225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).