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

C24H43NO — CID 18596788

IUPAC1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C24H43NO/c1-3-5-7-8-9-21-10-12-23(13-11-21)26-19-22-14-17-24(20-25,18-15-22)16-6-4-2/h21-23H,3-19H2,1-2H3
InChIKeyBDEGSFLBMHSSHX-UHFFFAOYSA-N
MW361.61 g/mol
LogP7.42
Rot. Bonds11

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

1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 18596788) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
PubChem CID18596788
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C24H43NO/c1-3-5-7-8-9-21-10-12-23(13-11-21)26-19-22-14-17-24(20-25,18-15-22)16-6-4-2/h21-23H,3-19H2,1-2H3
InChIKeyBDEGSFLBMHSSHX-UHFFFAOYSA-N
XLogP7.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.42
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-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (CID 18596788) is 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is CCCCCCC1CCC(OCC2CCC(C#N)(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is BDEGSFLBMHSSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-3-5-7-8-9-21-10-12-23(13-11-21)26-19-22-14-17-24(20-25,18-15-22)16-6-4-2/h21-23H,3-19H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 361.61 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).