dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate

C32H52O4 — CID 138726077

About dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate

dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate (PubChem CID 138726077) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate
• PubChem CID: 138726077
• Molecular Formula: C32H52O4
• Molecular Weight: 500.76 g/mol
• Exact Mass: 500.39
• IUPAC Name: dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CCC1C(C(=O)OC)=C(C(=O)OC)CCC1C(CC)C(C)(C)C
• InChI: InChI=1S/C32H52O4/c1-11-28(32(6,7)8)25-20-21-27(30(33)35-9)29(31(34)36-10)26(25)19-18-24(5)17-13-16-23(4)15-12-14-22(2)3/h14,16,25-26,28H,5,11-13,15,17-21H2,1-4,6-10H3/b23-16+
• InChIKey: JCPQSSMLMJGTRF-XQNSMLJCSA-N
• XLogP: 8.54
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.76
LogP ≤ 5	8.54
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 dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate?

The IUPAC name of dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate (CID 138726077) is dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate?

The canonical SMILES for dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate is C=C(CC/C=C(\C)CCC=C(C)C)CCC1C(C(=O)OC)=C(C(=O)OC)CCC1C(CC)C(C)(C)C.

What is the InChIKey of dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate?

The InChIKey is JCPQSSMLMJGTRF-XQNSMLJCSA-N. The full InChI is InChI=1S/C32H52O4/c1-11-28(32(6,7)8)25-20-21-27(30(33)35-9)29(31(34)36-10)26(25)19-18-24(5)17-13-16-23(4)15-12-14-22(2)3/h14,16,25-26,28H,5,11-13,15,17-21H2,1-4,6-10H3/b23-16+.

What are the key properties of dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate?

dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate has a molecular weight of 500.76 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-(2,2-dimethylpentan-3-yl)cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 138726077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).