4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile

C16H29N — CID 25003474

IUPAC4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile
SMILESCCC(CCC#N)CCC1CCC(C)C1(C)C
InChIInChI=1S/C16H29N/c1-5-14(7-6-12-17)9-11-15-10-8-13(2)16(15,3)4/h13-15H,5-11H2,1-4H3
InChIKeyAKSNWXLGEPAJHJ-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.17
Rot. Bonds6

About 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile

4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile (PubChem CID 25003474) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile.

Molecular Properties

Compound Name4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile
PubChem CID25003474
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile
SMILESCCC(CCC#N)CCC1CCC(C)C1(C)C
InChIInChI=1S/C16H29N/c1-5-14(7-6-12-17)9-11-15-10-8-13(2)16(15,3)4/h13-15H,5-11H2,1-4H3
InChIKeyAKSNWXLGEPAJHJ-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile?
The IUPAC name of 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile (CID 25003474) is 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile.
What is the SMILES notation for 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile?
The canonical SMILES for 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile is CCC(CCC#N)CCC1CCC(C)C1(C)C.
What is the InChIKey of 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile?
The InChIKey is AKSNWXLGEPAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-5-14(7-6-12-17)9-11-15-10-8-13(2)16(15,3)4/h13-15H,5-11H2,1-4H3.
What are the key properties of 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile?
4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile has a molecular weight of 235.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile is sourced from PubChem (CID 25003474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).