5-ethoxy-4,5-dimethylhexanenitrile

C10H19NO — CID 13003551

IUPAC5-ethoxy-4,5-dimethylhexanenitrile
SMILESCCOC(C)(C)C(C)CCC#N
InChIInChI=1S/C10H19NO/c1-5-12-10(3,4)9(2)7-6-8-11/h9H,5-7H2,1-4H3
InChIKeyYCLHNIJKKSFLMC-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.74
Rot. Bonds5

About 5-ethoxy-4,5-dimethylhexanenitrile

5-ethoxy-4,5-dimethylhexanenitrile (PubChem CID 13003551) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 5-ethoxy-4,5-dimethylhexanenitrile.

Molecular Properties

Compound Name5-ethoxy-4,5-dimethylhexanenitrile
PubChem CID13003551
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name5-ethoxy-4,5-dimethylhexanenitrile
SMILESCCOC(C)(C)C(C)CCC#N
InChIInChI=1S/C10H19NO/c1-5-12-10(3,4)9(2)7-6-8-11/h9H,5-7H2,1-4H3
InChIKeyYCLHNIJKKSFLMC-UHFFFAOYSA-N
XLogP2.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-ethoxy-4,5-dimethylhexanenitrile 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-4,5-dimethylhexanenitrile?
The IUPAC name of 5-ethoxy-4,5-dimethylhexanenitrile (CID 13003551) is 5-ethoxy-4,5-dimethylhexanenitrile.
What is the SMILES notation for 5-ethoxy-4,5-dimethylhexanenitrile?
The canonical SMILES for 5-ethoxy-4,5-dimethylhexanenitrile is CCOC(C)(C)C(C)CCC#N.
What is the InChIKey of 5-ethoxy-4,5-dimethylhexanenitrile?
The InChIKey is YCLHNIJKKSFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-5-12-10(3,4)9(2)7-6-8-11/h9H,5-7H2,1-4H3.
What are the key properties of 5-ethoxy-4,5-dimethylhexanenitrile?
5-ethoxy-4,5-dimethylhexanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,5-dimethylhexanenitrile is sourced from PubChem (CID 13003551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).