dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate

C36H56O4 — CID 166933300

About dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 166933300) has the molecular formula C36H56O4 and a molecular weight of 552.84 g/mol. Its IUPAC name is dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
• PubChem CID: 166933300
• Molecular Formula: C36H56O4
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.42
• IUPAC Name: dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)OC)C1C(=O)OC
• InChI: InChI=1S/C36H56O4/c1-26(2)14-10-16-28(5)18-12-19-30(7)22-23-32-24-31(21-13-20-29(6)17-11-15-27(3)4)25-33(35(37)39-8)34(32)36(38)40-9/h14-15,18,20,24,32-34H,7,10-13,16-17,19,21-23,25H2,1-6,8-9H3/b28-18+,29-20+/t32?,33-,34?/m0/s1
• InChIKey: RGHQZSPEDOFMLW-SPOKBERBSA-N
• XLogP: 9.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	9.79
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 (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?

The IUPAC name of dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate (CID 166933300) is dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?

The canonical SMILES for dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate is C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)OC)C1C(=O)OC.

What is the InChIKey of dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?

The InChIKey is RGHQZSPEDOFMLW-SPOKBERBSA-N. The full InChI is InChI=1S/C36H56O4/c1-26(2)14-10-16-28(5)18-12-19-30(7)22-23-32-24-31(21-13-20-29(6)17-11-15-27(3)4)25-33(35(37)39-8)34(32)36(38)40-9/h14-15,18,20,24,32-34H,7,10-13,16-17,19,21-23,25H2,1-6,8-9H3/b28-18+,29-20+/t32?,33-,34?/m0/s1.

What are the key properties of dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?

dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 552.84 g/mol, XLogP of 9.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 166933300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).