methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate

C24H46O3Si — CID 11069627

About methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate

methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate (PubChem CID 11069627) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
• PubChem CID: 11069627
• Molecular Formula: C24H46O3Si
• Molecular Weight: 410.72 g/mol
• Exact Mass: 410.32
• IUPAC Name: methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
• SMILES: COC(=O)/C=C/C(C)=C/[C@H](C)[C@H](CC[C@H](C)CC(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O3Si/c1-18(2)16-19(3)12-14-22(27-28(10,11)24(6,7)8)21(5)17-20(4)13-15-23(25)26-9/h13,15,17-19,21-22H,12,14,16H2,1-11H3/b15-13+,20-17+/t19-,21-,22-/m0/s1
• InChIKey: ZBJJJYTWTRPMRC-DUUNVCBHSA-N
• XLogP: 7.15
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.72
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate?

The IUPAC name of methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate (CID 11069627) is methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate is COC(=O)/C=C/C(C)=C/[C@H](C)[C@H](CC[C@H](C)CC(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate?

The InChIKey is ZBJJJYTWTRPMRC-DUUNVCBHSA-N. The full InChI is InChI=1S/C24H46O3Si/c1-18(2)16-19(3)12-14-22(27-28(10,11)24(6,7)8)21(5)17-20(4)13-15-23(25)26-9/h13,15,17-19,21-22H,12,14,16H2,1-11H3/b15-13+,20-17+/t19-,21-,22-/m0/s1.

What are the key properties of methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate?

methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate has a molecular weight of 410.72 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate is sourced from PubChem (CID 11069627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).