4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol

C27H40O3 — CID 74835222

About 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol

4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 74835222) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol
• PubChem CID: 74835222
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol
• SMILES: COC(OC)C(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C
• InChI: InChI=1S/C27H40O3/c1-20(12-9-10-15-22(3)26(29-7)30-8)13-11-14-21(2)16-17-25-23(4)18-24(28)19-27(25,5)6/h9-18,24-26,28H,19H2,1-8H3
• InChIKey: WTKRQUWBONQSNT-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol?

The IUPAC name of 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol (CID 74835222) is 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol.

What is the SMILES notation for 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol?

The canonical SMILES for 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol is COC(OC)C(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C.

What is the InChIKey of 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol?

The InChIKey is WTKRQUWBONQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-20(12-9-10-15-22(3)26(29-7)30-8)13-11-14-21(2)16-17-25-23(4)18-24(28)19-27(25,5)6/h9-18,24-26,28H,19H2,1-8H3.

What are the key properties of 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol?

4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol has a molecular weight of 412.61 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 74835222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).