4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde

C29H32O — CID 44586780

About 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde

4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde (PubChem CID 44586780) has the molecular formula C29H32O and a molecular weight of 396.57 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde
• PubChem CID: 44586780
• Molecular Formula: C29H32O
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.25
• IUPAC Name: 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde
• SMILES: CC1=C(/C=C/C(C)=C/C=C/c2ccc(C=O)c(-c3ccccc3)c2)C(C)(C)CCC1
• InChI: InChI=1S/C29H32O/c1-22(15-18-28-23(2)11-9-19-29(28,3)4)10-8-12-24-16-17-26(21-30)27(20-24)25-13-6-5-7-14-25/h5-8,10,12-18,20-21H,9,11,19H2,1-4H3/b12-8+,18-15+,22-10+
• InChIKey: NOUNXYOEXULKGC-YVSMFRTISA-N
• XLogP: 8.21
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde?

The IUPAC name of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde (CID 44586780) is 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde.

What is the SMILES notation for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde?

The canonical SMILES for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde is CC1=C(/C=C/C(C)=C/C=C/c2ccc(C=O)c(-c3ccccc3)c2)C(C)(C)CCC1.

What is the InChIKey of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde?

The InChIKey is NOUNXYOEXULKGC-YVSMFRTISA-N. The full InChI is InChI=1S/C29H32O/c1-22(15-18-28-23(2)11-9-19-29(28,3)4)10-8-12-24-16-17-26(21-30)27(20-24)25-13-6-5-7-14-25/h5-8,10,12-18,20-21H,9,11,19H2,1-4H3/b12-8+,18-15+,22-10+.

What are the key properties of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde?

4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde has a molecular weight of 396.57 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde is sourced from PubChem (CID 44586780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).