2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile

C27H37N — CID 174245316

About 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile

2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile (PubChem CID 174245316) has the molecular formula C27H37N and a molecular weight of 375.60 g/mol. Its IUPAC name is 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile
• PubChem CID: 174245316
• Molecular Formula: C27H37N
• Molecular Weight: 375.60 g/mol
• Exact Mass: 375.29
• IUPAC Name: 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile
• SMILES: C=Cc1c(C(=C)C#N)c(CCCCC)cc(CC(C)C)c1C1C=C(C)CCC1
• InChI: InChI=1S/C27H37N/c1-7-9-10-13-23-17-24(15-19(3)4)27(22-14-11-12-20(5)16-22)25(8-2)26(23)21(6)18-28/h8,16-17,19,22H,2,6-7,9-15H2,1,3-5H3
• InChIKey: RXIMQLUYPCDGTD-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.60
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile?

The IUPAC name of 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile (CID 174245316) is 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile.

What is the SMILES notation for 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile?

The canonical SMILES for 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile is C=Cc1c(C(=C)C#N)c(CCCCC)cc(CC(C)C)c1C1C=C(C)CCC1.

What is the InChIKey of 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile?

The InChIKey is RXIMQLUYPCDGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N/c1-7-9-10-13-23-17-24(15-19(3)4)27(22-14-11-12-20(5)16-22)25(8-2)26(23)21(6)18-28/h8,16-17,19,22H,2,6-7,9-15H2,1,3-5H3.

What are the key properties of 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile?

2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile has a molecular weight of 375.60 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-(2-methylpropyl)-6-pentylphenyl]prop-2-enenitrile is sourced from PubChem (CID 174245316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).