1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

C23H41NO — CID 18596794

IUPAC1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C23H41NO/c1-3-5-7-8-20-9-11-22(12-10-20)25-18-21-13-16-23(19-24,17-14-21)15-6-4-2/h20-22H,3-18H2,1-2H3
InChIKeyQOGNYSBGXGZFKO-UHFFFAOYSA-N
MW347.59 g/mol
LogP7.03
Rot. Bonds10

About 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 18596794) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
PubChem CID18596794
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C23H41NO/c1-3-5-7-8-20-9-11-22(12-10-20)25-18-21-13-16-23(19-24,17-14-21)15-6-4-2/h20-22H,3-18H2,1-2H3
InChIKeyQOGNYSBGXGZFKO-UHFFFAOYSA-N
XLogP7.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-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 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (CID 18596794) is 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is CCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is QOGNYSBGXGZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO/c1-3-5-7-8-20-9-11-22(12-10-20)25-18-21-13-16-23(19-24,17-14-21)15-6-4-2/h20-22H,3-18H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 347.59 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).