1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol

C25H46O4Si — CID 10836779

About 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol

1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol (PubChem CID 10836779) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol
• PubChem CID: 10836779
• Molecular Formula: C25H46O4Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.32
• IUPAC Name: 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol
• SMILES: CC1=C(CCOCOCC[Si](C)(C)C)C(C)(C)C(O)(/C=C/C(C)=C\CCCO)CC1
• InChI: InChI=1S/C25H46O4Si/c1-21(10-8-9-16-26)11-14-25(27)15-12-22(2)23(24(25,3)4)13-17-28-20-29-18-19-30(5,6)7/h10-11,14,26-27H,8-9,12-13,15-20H2,1-7H3/b14-11+,21-10-
• InChIKey: KTEFUHHFVPISMJ-GDGWEHBPSA-N
• XLogP: 5.85
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol?

The IUPAC name of 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol (CID 10836779) is 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol.

What is the SMILES notation for 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol?

The canonical SMILES for 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol is CC1=C(CCOCOCC[Si](C)(C)C)C(C)(C)C(O)(/C=C/C(C)=C\CCCO)CC1.

What is the InChIKey of 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol?

The InChIKey is KTEFUHHFVPISMJ-GDGWEHBPSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-21(10-8-9-16-26)11-14-25(27)15-12-22(2)23(24(25,3)4)13-17-28-20-29-18-19-30(5,6)7/h10-11,14,26-27H,8-9,12-13,15-20H2,1-7H3/b14-11+,21-10-.

What are the key properties of 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol?

1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol has a molecular weight of 438.73 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3Z)-7-hydroxy-3-methylhepta-1,3-dienyl]-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 10836779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).