5-ethoxy-4-methylhexanenitrile

C9H17NO — CID 13003549

IUPAC5-ethoxy-4-methylhexanenitrile
SMILESCCOC(C)C(C)CCC#N
InChIInChI=1S/C9H17NO/c1-4-11-9(3)8(2)6-5-7-10/h8-9H,4-6H2,1-3H3
InChIKeyKLKYOOPLIIIVPS-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.35
Rot. Bonds5

About 5-ethoxy-4-methylhexanenitrile

5-ethoxy-4-methylhexanenitrile (PubChem CID 13003549) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-ethoxy-4-methylhexanenitrile.

Molecular Properties

Compound Name5-ethoxy-4-methylhexanenitrile
PubChem CID13003549
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-ethoxy-4-methylhexanenitrile
SMILESCCOC(C)C(C)CCC#N
InChIInChI=1S/C9H17NO/c1-4-11-9(3)8(2)6-5-7-10/h8-9H,4-6H2,1-3H3
InChIKeyKLKYOOPLIIIVPS-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-ethoxy-4-methylhexanenitrile 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 5-ethoxy-4-methylhexanenitrile?
The IUPAC name of 5-ethoxy-4-methylhexanenitrile (CID 13003549) is 5-ethoxy-4-methylhexanenitrile.
What is the SMILES notation for 5-ethoxy-4-methylhexanenitrile?
The canonical SMILES for 5-ethoxy-4-methylhexanenitrile is CCOC(C)C(C)CCC#N.
What is the InChIKey of 5-ethoxy-4-methylhexanenitrile?
The InChIKey is KLKYOOPLIIIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-11-9(3)8(2)6-5-7-10/h8-9H,4-6H2,1-3H3.
What are the key properties of 5-ethoxy-4-methylhexanenitrile?
5-ethoxy-4-methylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methylhexanenitrile is sourced from PubChem (CID 13003549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).