[1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene

C27H36O — CID 143134326

About [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene

[1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene (PubChem CID 143134326) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene
• PubChem CID: 143134326
• Molecular Formula: C27H36O
• Molecular Weight: 376.58 g/mol
• Exact Mass: 376.28
• IUPAC Name: [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene
• SMILES: C/C=C\C(=C/C=C/C1(c2ccccc2)CCCCC1)OC/C(C=C(C)C)=C/C
• InChI: InChI=1S/C27H36O/c1-5-14-26(28-22-24(6-2)21-23(3)4)17-13-20-27(18-11-8-12-19-27)25-15-9-7-10-16-25/h5-7,9-10,13-17,20-21H,8,11-12,18-19,22H2,1-4H3/b14-5-,20-13+,24-6+,26-17+
• InChIKey: ZLWMUNVPMXEMFR-JHXCJKFNSA-N
• XLogP: 7.83
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.58
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene?

The IUPAC name of [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene (CID 143134326) is [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene.

What is the SMILES notation for [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene?

The canonical SMILES for [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene is C/C=C\C(=C/C=C/C1(c2ccccc2)CCCCC1)OC/C(C=C(C)C)=C/C.

What is the InChIKey of [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene?

The InChIKey is ZLWMUNVPMXEMFR-JHXCJKFNSA-N. The full InChI is InChI=1S/C27H36O/c1-5-14-26(28-22-24(6-2)21-23(3)4)17-13-20-27(18-11-8-12-19-27)25-15-9-7-10-16-25/h5-7,9-10,13-17,20-21H,8,11-12,18-19,22H2,1-4H3/b14-5-,20-13+,24-6+,26-17+.

What are the key properties of [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene?

[1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene has a molecular weight of 376.58 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene is sourced from PubChem (CID 143134326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).