2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene

C26H44O3 — CID 134937922

About 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene (PubChem CID 134937922) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 134937922
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene
• SMILES: C=C(C)C(C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC)C(OCC)OCC
• InChI: InChI=1S/C26H44O3/c1-10-27-23(24(19(4)5)25(28-11-2)29-12-3)18-20(6)15-16-22-21(7)14-13-17-26(22,8)9/h15-16,18,23-25H,4,10-14,17H2,1-3,5-9H3/b16-15+,20-18+
• InChIKey: OEOWKXGUQCMGFB-OCEQPANSSA-N
• XLogP: 7.01
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	7.01
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 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene (CID 134937922) is 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene is C=C(C)C(C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC)C(OCC)OCC.

What is the InChIKey of 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene?

The InChIKey is OEOWKXGUQCMGFB-OCEQPANSSA-N. The full InChI is InChI=1S/C26H44O3/c1-10-27-23(24(19(4)5)25(28-11-2)29-12-3)18-20(6)15-16-22-21(7)14-13-17-26(22,8)9/h15-16,18,23-25H,4,10-14,17H2,1-3,5-9H3/b16-15+,20-18+.

What are the key properties of 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene?

2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 404.64 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 134937922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).