3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

C25H42O4 — CID 145002011

About 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (PubChem CID 145002011) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
• PubChem CID: 145002011
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
• SMILES: COC1=CC(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC
• InChI: InChI=1S/C25H42O4/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-22-21(5)25(28-7,29-8)24(27-6)17-23(22)26/h11,13,15,17,21-23,26H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+
• InChIKey: BKZXRFWQXXMGCM-YLYRKCBPSA-N
• XLogP: 5.94
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The IUPAC name of 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (CID 145002011) is 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

What is the SMILES notation for 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The canonical SMILES for 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is COC1=CC(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC.

What is the InChIKey of 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The InChIKey is BKZXRFWQXXMGCM-YLYRKCBPSA-N. The full InChI is InChI=1S/C25H42O4/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-22-21(5)25(28-7,29-8)24(27-6)17-23(22)26/h11,13,15,17,21-23,26H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+.

What are the key properties of 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol has a molecular weight of 406.61 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 145002011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).