3,5,7-trimethyloctanenitrile

C11H21N — CID 59562796

IUPAC3,5,7-trimethyloctanenitrile
SMILESCC(C)CC(C)CC(C)CC#N
InChIInChI=1S/C11H21N/c1-9(2)7-11(4)8-10(3)5-6-12/h9-11H,5,7-8H2,1-4H3
InChIKeyOTDFVGUYPKJZGN-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.61
Rot. Bonds5

About 3,5,7-trimethyloctanenitrile

3,5,7-trimethyloctanenitrile (PubChem CID 59562796) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3,5,7-trimethyloctanenitrile.

Molecular Properties

Compound Name3,5,7-trimethyloctanenitrile
PubChem CID59562796
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3,5,7-trimethyloctanenitrile
SMILESCC(C)CC(C)CC(C)CC#N
InChIInChI=1S/C11H21N/c1-9(2)7-11(4)8-10(3)5-6-12/h9-11H,5,7-8H2,1-4H3
InChIKeyOTDFVGUYPKJZGN-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,5,7-trimethyloctanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyloctanenitrile?
The IUPAC name of 3,5,7-trimethyloctanenitrile (CID 59562796) is 3,5,7-trimethyloctanenitrile.
What is the SMILES notation for 3,5,7-trimethyloctanenitrile?
The canonical SMILES for 3,5,7-trimethyloctanenitrile is CC(C)CC(C)CC(C)CC#N.
What is the InChIKey of 3,5,7-trimethyloctanenitrile?
The InChIKey is OTDFVGUYPKJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-9(2)7-11(4)8-10(3)5-6-12/h9-11H,5,7-8H2,1-4H3.
What are the key properties of 3,5,7-trimethyloctanenitrile?
3,5,7-trimethyloctanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyloctanenitrile is sourced from PubChem (CID 59562796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).