ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate

C23H42O3Si — CID 135024074

About ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate

ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 135024074) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate
• PubChem CID: 135024074
• Molecular Formula: C23H42O3Si
• Molecular Weight: 394.67 g/mol
• Exact Mass: 394.29
• IUPAC Name: ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate
• SMILES: CCOC(=O)/C(C)=C/CC/C(C)=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H42O3Si/c1-10-25-22(24)21(4)17-13-16-19(2)14-11-12-15-20(3)18-26-27(8,9)23(5,6)7/h14-15,17H,10-13,16,18H2,1-9H3/b19-14+,20-15+,21-17+
• InChIKey: JWZRLCFFGCLZLQ-QGKQJAIESA-N
• XLogP: 6.97
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate?

The IUPAC name of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate (CID 135024074) is ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate.

What is the SMILES notation for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate?

The canonical SMILES for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate is CCOC(=O)/C(C)=C/CC/C(C)=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate?

The InChIKey is JWZRLCFFGCLZLQ-QGKQJAIESA-N. The full InChI is InChI=1S/C23H42O3Si/c1-10-25-22(24)21(4)17-13-16-19(2)14-11-12-15-20(3)18-26-27(8,9)23(5,6)7/h14-15,17H,10-13,16,18H2,1-9H3/b19-14+,20-15+,21-17+.

What are the key properties of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate?

ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 394.67 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 135024074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).