ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate

C24H42O4Si — CID 11604210

About ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate

ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate (PubChem CID 11604210) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate
• PubChem CID: 11604210
• Molecular Formula: C24H42O4Si
• Molecular Weight: 422.68 g/mol
• Exact Mass: 422.29
• IUPAC Name: ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate
• SMILES: CCOC(=O)/C(C)=C/CC[C@H](C)C(=O)/C=C/C(C)=C/CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H42O4Si/c1-10-27-23(26)21(4)15-11-14-20(3)22(25)17-16-19(2)13-12-18-28-29(8,9)24(5,6)7/h13,15-17,20H,10-12,14,18H2,1-9H3/b17-16+,19-13+,21-15+/t20-/m0/s1
• InChIKey: ODACRUYDPMUMPU-VSMHCOQSSA-N
• XLogP: 6.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate?

The IUPAC name of ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate (CID 11604210) is ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate.

What is the SMILES notation for ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate?

The canonical SMILES for ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate is CCOC(=O)/C(C)=C/CC[C@H](C)C(=O)/C=C/C(C)=C/CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate?

The InChIKey is ODACRUYDPMUMPU-VSMHCOQSSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-10-27-23(26)21(4)15-11-14-20(3)22(25)17-16-19(2)13-12-18-28-29(8,9)24(5,6)7/h13,15-17,20H,10-12,14,18H2,1-9H3/b17-16+,19-13+,21-15+/t20-/m0/s1.

What are the key properties of ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate?

ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate has a molecular weight of 422.68 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,6S,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-7-oxotrideca-2,8,10-trienoate is sourced from PubChem (CID 11604210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).