3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

C27H37N — CID 67589527

About 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 67589527) has the molecular formula C27H37N and a molecular weight of 375.60 g/mol. Its IUPAC name is 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
• PubChem CID: 67589527
• Molecular Formula: C27H37N
• Molecular Weight: 375.60 g/mol
• Exact Mass: 375.29
• IUPAC Name: 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
• SMILES: C=C(C1CCC(C=CC#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1
• InChI: InChI=1S/C27H37N/c1-3-4-6-22-10-14-26(15-11-22)27-18-16-25(17-19-27)21(2)24-12-8-23(9-13-24)7-5-20-28/h5,7,10-11,14-15,23-25,27H,2-4,6,8-9,12-13,16-19H2,1H3
• InChIKey: UKVUNMIHHGARQQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.60
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?

The IUPAC name of 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (CID 67589527) is 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.

What is the SMILES notation for 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?

The canonical SMILES for 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(C=CC#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1.

What is the InChIKey of 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?

The InChIKey is UKVUNMIHHGARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N/c1-3-4-6-22-10-14-26(15-11-22)27-18-16-25(17-19-27)21(2)24-12-8-23(9-13-24)7-5-20-28/h5,7,10-11,14-15,23-25,27H,2-4,6,8-9,12-13,16-19H2,1H3.

What are the key properties of 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?

3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 375.60 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 67589527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).