1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile

C25H45NO — CID 18596787

IUPAC1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(COC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C25H45NO/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)20-27-24-15-18-25(21-26,19-16-24)17-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyWBPQHMVMARISAZ-UHFFFAOYSA-N
MW375.64 g/mol
LogP7.81
Rot. Bonds12

About 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile

1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile (PubChem CID 18596787) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
PubChem CID18596787
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC Name1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(COC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C25H45NO/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)20-27-24-15-18-25(21-26,19-16-24)17-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyWBPQHMVMARISAZ-UHFFFAOYSA-N
XLogP7.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile (CID 18596787) is 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(COC2CCC(C#N)(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile?
The InChIKey is WBPQHMVMARISAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)20-27-24-15-18-25(21-26,19-16-24)17-6-4-2/h22-24H,3-20H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile?
1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile has a molecular weight of 375.64 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).