1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene

C24H34O — CID 54242128

About 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene

1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene (PubChem CID 54242128) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene.

Molecular Properties

• Compound Name: 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene
• PubChem CID: 54242128
• Molecular Formula: C24H34O
• Molecular Weight: 338.54 g/mol
• Exact Mass: 338.26
• IUPAC Name: 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene
• SMILES: COc1cc(C)c(C=C(C)C=CC2=C(C)CCCC2(C)C)c(C)c1C
• InChI: InChI=1S/C24H34O/c1-16(11-12-22-17(2)10-9-13-24(22,6)7)14-21-18(3)15-23(25-8)20(5)19(21)4/h11-12,14-15H,9-10,13H2,1-8H3
• InChIKey: QQSUIIWWSHQCMQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.54
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene?

The IUPAC name of 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene (CID 54242128) is 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene.

What is the SMILES notation for 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene?

The canonical SMILES for 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene is COc1cc(C)c(C=C(C)C=CC2=C(C)CCCC2(C)C)c(C)c1C.

What is the InChIKey of 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene?

The InChIKey is QQSUIIWWSHQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O/c1-16(11-12-22-17(2)10-9-13-24(22,6)7)14-21-18(3)15-23(25-8)20(5)19(21)4/h11-12,14-15H,9-10,13H2,1-8H3.

What are the key properties of 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene?

1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene has a molecular weight of 338.54 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-2,3,5-trimethyl-4-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 54242128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).