octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate

C31H42O2S — CID 88702298

About octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate

octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate (PubChem CID 88702298) has the molecular formula C31H42O2S and a molecular weight of 478.74 g/mol. Its IUPAC name is octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

• Compound Name: octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate
• PubChem CID: 88702298
• Molecular Formula: C31H42O2S
• Molecular Weight: 478.74 g/mol
• Exact Mass: 478.29
• IUPAC Name: octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate
• SMILES: CCCCCCCCOC(=O)c1ccc2cc(/C=C(\C)C=CC3=C(C)CCCC3(C)C)sc2c1
• InChI: InChI=1S/C31H42O2S/c1-6-7-8-9-10-11-19-33-30(32)26-16-15-25-21-27(34-29(25)22-26)20-23(2)14-17-28-24(3)13-12-18-31(28,4)5/h14-17,20-22H,6-13,18-19H2,1-5H3/b17-14?,23-20+
• InChIKey: SYEGIPQHANRXOI-JUPFMTRCSA-N
• XLogP: 9.90
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.74
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate?

The IUPAC name of octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate (CID 88702298) is octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate.

What is the SMILES notation for octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate?

The canonical SMILES for octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate is CCCCCCCCOC(=O)c1ccc2cc(/C=C(\C)C=CC3=C(C)CCCC3(C)C)sc2c1.

What is the InChIKey of octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate?

The InChIKey is SYEGIPQHANRXOI-JUPFMTRCSA-N. The full InChI is InChI=1S/C31H42O2S/c1-6-7-8-9-10-11-19-33-30(32)26-16-15-25-21-27(34-29(25)22-26)20-23(2)14-17-28-24(3)13-12-18-31(28,4)5/h14-17,20-22H,6-13,18-19H2,1-5H3/b17-14?,23-20+.

What are the key properties of octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate?

octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate has a molecular weight of 478.74 g/mol, XLogP of 9.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 88702298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).