methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate

C23H40O3Si — CID 100991014

About methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate

methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate (PubChem CID 100991014) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate.

Molecular Properties

• Compound Name: methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate
• PubChem CID: 100991014
• Molecular Formula: C23H40O3Si
• Molecular Weight: 392.66 g/mol
• Exact Mass: 392.27
• IUPAC Name: methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate
• SMILES: COC(=O)C#CC(C)(CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40O3Si/c1-19(2)13-11-14-20(3)15-12-17-23(7,18-16-21(24)25-8)26-27(9,10)22(4,5)6/h13,15H,11-12,14,17H2,1-10H3/b20-15+
• InChIKey: SKOCYRDBTFQVJR-HMMYKYKNSA-N
• XLogP: 6.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate?

The IUPAC name of methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate (CID 100991014) is methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate.

What is the SMILES notation for methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate?

The canonical SMILES for methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate is COC(=O)C#CC(C)(CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate?

The InChIKey is SKOCYRDBTFQVJR-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-19(2)13-11-14-20(3)15-12-17-23(7,18-16-21(24)25-8)26-27(9,10)22(4,5)6/h13,15H,11-12,14,17H2,1-10H3/b20-15+.

What are the key properties of methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate?

methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate has a molecular weight of 392.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate is sourced from PubChem (CID 100991014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).