1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene

C25H44O3 — CID 134990357

About 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene

1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene (PubChem CID 134990357) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene
• PubChem CID: 134990357
• Molecular Formula: C25H44O3
• Molecular Weight: 392.62 g/mol
• Exact Mass: 392.33
• IUPAC Name: 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene
• SMILES: CCOC(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)C(OCC)OCC
• InChI: InChI=1S/C25H44O3/c1-9-26-23(21(6)24(27-10-2)28-11-3)17-15-19(4)14-16-22-20(5)13-12-18-25(22,7)8/h14-15,17,21,23-24H,9-13,16,18H2,1-8H3/b17-15+,19-14+
• InChIKey: MTFQWEIYXKMIAF-UHOLLTQSSA-N
• XLogP: 6.85
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.62
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
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 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene (CID 134990357) is 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene is CCOC(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)C(OCC)OCC.

What is the InChIKey of 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene?

The InChIKey is MTFQWEIYXKMIAF-UHOLLTQSSA-N. The full InChI is InChI=1S/C25H44O3/c1-9-26-23(21(6)24(27-10-2)28-11-3)17-15-19(4)14-16-22-20(5)13-12-18-25(22,7)8/h14-15,17,21,23-24H,9-13,16,18H2,1-8H3/b17-15+,19-14+.

What are the key properties of 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene?

1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene has a molecular weight of 392.62 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene is sourced from PubChem (CID 134990357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).