[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

C29H42O4S — CID 54282598

About [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 54282598) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

• Compound Name: [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
• PubChem CID: 54282598
• Molecular Formula: C29H42O4S
• Molecular Weight: 486.72 g/mol
• Exact Mass: 486.28
• IUPAC Name: [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
• SMILES: CC(=O)OCC=C(C)CCC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H42O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h11,13-17,27H,8-10,12,18-20H2,1-7H3
• InChIKey: RRVIGMFXYGWNHD-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.72
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?

The IUPAC name of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (CID 54282598) is [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

What is the SMILES notation for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?

The canonical SMILES for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is CC(=O)OCC=C(C)CCC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?

The InChIKey is RRVIGMFXYGWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h11,13-17,27H,8-10,12,18-20H2,1-7H3.

What are the key properties of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?

[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 486.72 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 54282598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).