1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene

C34H50O2S — CID 134928440

About 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene (PubChem CID 134928440) has the molecular formula C34H50O2S and a molecular weight of 522.84 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene
• PubChem CID: 134928440
• Molecular Formula: C34H50O2S
• Molecular Weight: 522.84 g/mol
• Exact Mass: 522.35
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene
• SMILES: CC1=C(/C=C/C(C)=C/C=C/CS(=O)(=O)C/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C34H50O2S/c1-27(19-21-31-29(3)17-13-23-33(31,5)6)15-9-11-25-37(35,36)26-12-10-16-28(2)20-22-32-30(4)18-14-24-34(32,7)8/h9-12,15-16,19-22H,13-14,17-18,23-26H2,1-8H3/b11-9+,12-10+,21-19+,22-20+,27-15+,28-16+
• InChIKey: XEDLQEZHVISFJZ-HYYBJHGMSA-N
• XLogP: 9.57
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.84
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene (CID 134928440) is 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene is CC1=C(/C=C/C(C)=C/C=C/CS(=O)(=O)C/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene?

The InChIKey is XEDLQEZHVISFJZ-HYYBJHGMSA-N. The full InChI is InChI=1S/C34H50O2S/c1-27(19-21-31-29(3)17-13-23-33(31,5)6)15-9-11-25-37(35,36)26-12-10-16-28(2)20-22-32-30(4)18-14-24-34(32,7)8/h9-12,15-16,19-22H,13-14,17-18,23-26H2,1-8H3/b11-9+,12-10+,21-19+,22-20+,27-15+,28-16+.

What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene?

1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene has a molecular weight of 522.84 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methyl-7-[(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]sulfonylhepta-1,3,5-trienyl]cyclohexene is sourced from PubChem (CID 134928440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).