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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Related Compounds

1-butyl-1-(1-butylcyclohexyl)cyclohexane
CID 173069670
2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
CID 57149111
2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
CID 57027511
1-butyl-1-(1-ethylcyclohexyl)cyclohexane
CID 173123724
1,1-dipentylcyclononane
CID 169026027
2-(1-hydroxycycloheptyl)butanenitrile
CID 79129702
1,1-dihexadecylcyclopentane
CID 141255150
1,1-dioctylcyclopentane
CID 54295272
1,1-di(nonyl)cyclopentane
CID 154318487
1-(1-butylcyclohexyl)ethyl-hydroxy-oxophosphanium
CID 137351141
1-(chloromethyl)-1-pentylcyclohexane
CID 66036692
(1-butylcyclobutyl)methanol
CID 12786214

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).