4-butyloxane-4-carbonitrile

C10H17NO — CID 65392922

IUPAC4-butyloxane-4-carbonitrile
SMILESCCCCC1(C#N)CCOCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-8H2,1H3
InChIKeyDFTSGARBPZMCTP-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.50
Rot. Bonds3

About 4-butyloxane-4-carbonitrile

4-butyloxane-4-carbonitrile (PubChem CID 65392922) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-butyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-butyloxane-4-carbonitrile
PubChem CID65392922
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-butyloxane-4-carbonitrile
SMILESCCCCC1(C#N)CCOCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-8H2,1H3
InChIKeyDFTSGARBPZMCTP-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butyloxane-4-carbonitrile 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-butyloxane-4-carbonitrile?
The IUPAC name of 4-butyloxane-4-carbonitrile (CID 65392922) is 4-butyloxane-4-carbonitrile.
What is the SMILES notation for 4-butyloxane-4-carbonitrile?
The canonical SMILES for 4-butyloxane-4-carbonitrile is CCCCC1(C#N)CCOCC1.
What is the InChIKey of 4-butyloxane-4-carbonitrile?
The InChIKey is DFTSGARBPZMCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-8H2,1H3.
What are the key properties of 4-butyloxane-4-carbonitrile?
4-butyloxane-4-carbonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyloxane-4-carbonitrile is sourced from PubChem (CID 65392922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).