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

C33H52O2 — CID 162436771

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

5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 162436771) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 162436771
• Molecular Formula: C33H52O2
• Molecular Weight: 480.78 g/mol
• Exact Mass: 480.40
• IUPAC Name: 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CC(C(=O)O)C1
• InChI: InChI=1S/C33H52O2/c1-25(2)12-8-14-27(5)16-10-17-29(7)20-21-31-22-30(23-32(24-31)33(34)35)19-11-18-28(6)15-9-13-26(3)4/h12-13,16,18,22,31-32H,7-11,14-15,17,19-21,23-24H2,1-6H3,(H,34,35)/b27-16+,28-18+
• InChIKey: CZRHYKOSOCXBJC-AUCHBMRRSA-N
• XLogP: 10.31
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.78
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid (CID 162436771) is 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid.

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

The canonical SMILES for 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid is C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CC(C(=O)O)C1.

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

The InChIKey is CZRHYKOSOCXBJC-AUCHBMRRSA-N. The full InChI is InChI=1S/C33H52O2/c1-25(2)12-8-14-27(5)16-10-17-29(7)20-21-31-22-30(23-32(24-31)33(34)35)19-11-18-28(6)15-9-13-26(3)4/h12-13,16,18,22,31-32H,7-11,14-15,17,19-21,23-24H2,1-6H3,(H,34,35)/b27-16+,28-18+.

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

5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 480.78 g/mol, XLogP of 10.31, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 162436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).