4-butoxy-4-methylpentanenitrile

C10H19NO — CID 134483906

IUPAC4-butoxy-4-methylpentanenitrile
SMILESCCCCOC(C)(C)CCC#N
InChIInChI=1S/C10H19NO/c1-4-5-9-12-10(2,3)7-6-8-11/h4-7,9H2,1-3H3
InChIKeyCESVUXAZVNXZDE-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.89
Rot. Bonds6

About 4-butoxy-4-methylpentanenitrile

4-butoxy-4-methylpentanenitrile (PubChem CID 134483906) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-butoxy-4-methylpentanenitrile.

Molecular Properties

Compound Name4-butoxy-4-methylpentanenitrile
PubChem CID134483906
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name4-butoxy-4-methylpentanenitrile
SMILESCCCCOC(C)(C)CCC#N
InChIInChI=1S/C10H19NO/c1-4-5-9-12-10(2,3)7-6-8-11/h4-7,9H2,1-3H3
InChIKeyCESVUXAZVNXZDE-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butoxy-4-methylpentanenitrile 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 4-butoxy-4-methylpentanenitrile?
The IUPAC name of 4-butoxy-4-methylpentanenitrile (CID 134483906) is 4-butoxy-4-methylpentanenitrile.
What is the SMILES notation for 4-butoxy-4-methylpentanenitrile?
The canonical SMILES for 4-butoxy-4-methylpentanenitrile is CCCCOC(C)(C)CCC#N.
What is the InChIKey of 4-butoxy-4-methylpentanenitrile?
The InChIKey is CESVUXAZVNXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-5-9-12-10(2,3)7-6-8-11/h4-7,9H2,1-3H3.
What are the key properties of 4-butoxy-4-methylpentanenitrile?
4-butoxy-4-methylpentanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-methylpentanenitrile is sourced from PubChem (CID 134483906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).