3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid

C33H54O2 — CID 162436791

About 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid

3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid (PubChem CID 162436791) has the molecular formula C33H54O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid.

Molecular Properties

• Compound Name: 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid
• PubChem CID: 162436791
• Molecular Formula: C33H54O2
• Molecular Weight: 482.79 g/mol
• Exact Mass: 482.41
• IUPAC Name: 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CCC1.O=CO
• InChI: InChI=1S/C32H52.CH2O2/c1-26(2)13-8-15-28(5)17-10-18-30(7)23-24-32-22-12-21-31(25-32)20-11-19-29(6)16-9-14-27(3)4;2-1-3/h13-14,17,19,25,32H,7-12,15-16,18,20-24H2,1-6H3;1H,(H,2,3)/b28-17+,29-19+
• InChIKey: PMEMXPXZDRXJDZ-ZBAXSOIUSA-N
• XLogP: 10.70
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.79
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid?

The IUPAC name of 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid (CID 162436791) is 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid.

What is the SMILES notation for 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid?

The canonical SMILES for 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid is C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CCC1.O=CO.

What is the InChIKey of 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid?

The InChIKey is PMEMXPXZDRXJDZ-ZBAXSOIUSA-N. The full InChI is InChI=1S/C32H52.CH2O2/c1-26(2)13-8-15-28(5)17-10-18-30(7)23-24-32-22-12-21-31(25-32)20-11-19-29(6)16-9-14-27(3)4;2-1-3/h13-14,17,19,25,32H,7-12,15-16,18,20-24H2,1-6H3;1H,(H,2,3)/b28-17+,29-19+;.

What are the key properties of 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid?

3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid has a molecular weight of 482.79 g/mol, XLogP of 10.70, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid is sourced from PubChem (CID 162436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).