dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate

C29H40O6S — CID 5369991

About dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate

dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate (PubChem CID 5369991) has the molecular formula C29H40O6S and a molecular weight of 516.70 g/mol. Its IUPAC name is dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate.

Molecular Properties

• Compound Name: dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate
• PubChem CID: 5369991
• Molecular Formula: C29H40O6S
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.25
• IUPAC Name: dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate
• SMILES: COC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(C=C(C)C)(C(=O)OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H40O6S/c1-22(2)20-29(28(31)35-7,36(32,33)26-17-9-8-10-18-26)21-25(5)16-12-14-23(3)13-11-15-24(4)19-27(30)34-6/h8-10,13,16-20H,11-12,14-15,21H2,1-7H3/b23-13+,24-19+,25-16+
• InChIKey: IKGMUTZNRPGNHF-ISJGFOTJSA-N
• XLogP: 6.30
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate?

The IUPAC name of dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate (CID 5369991) is dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate.

What is the SMILES notation for dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate?

The canonical SMILES for dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate is COC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(C=C(C)C)(C(=O)OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate?

The InChIKey is IKGMUTZNRPGNHF-ISJGFOTJSA-N. The full InChI is InChI=1S/C29H40O6S/c1-22(2)20-29(28(31)35-7,36(32,33)26-17-9-8-10-18-26)21-25(5)16-12-14-23(3)13-11-15-24(4)19-27(30)34-6/h8-10,13,16-20H,11-12,14-15,21H2,1-7H3/b23-13+,24-19+,25-16+.

What are the key properties of dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate?

dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate has a molecular weight of 516.70 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2E,6E,10E)-13-(benzenesulfonyl)-3,7,11-trimethyl-13-(2-methylprop-1-enyl)tetradeca-2,6,10-trienedioate is sourced from PubChem (CID 5369991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).