(4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one

C28H50O2Si — CID 11123187

About (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one

(4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one (PubChem CID 11123187) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one.

Molecular Properties

• Compound Name: (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one
• PubChem CID: 11123187
• Molecular Formula: C28H50O2Si
• Molecular Weight: 446.79 g/mol
• Exact Mass: 446.36
• IUPAC Name: (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one
• SMILES: C/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
• InChI: InChI=1S/C28H50O2Si/c1-22(16-12-17-24(3)20-21-25-28(7,8)30-25)14-11-15-23(2)18-13-19-26(29)31(9,10)27(4,5)6/h14,17-18,25H,11-13,15-16,19-21H2,1-10H3/b22-14+,23-18+,24-17+/t25-/m0/s1
• InChIKey: RJIXFXIWSFGEEK-ROJFZLLFSA-N
• XLogP: 8.74
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.79
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one?

The IUPAC name of (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one (CID 11123187) is (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one.

What is the SMILES notation for (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one?

The canonical SMILES for (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one is C/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C.

What is the InChIKey of (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one?

The InChIKey is RJIXFXIWSFGEEK-ROJFZLLFSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-22(16-12-17-24(3)20-21-25-28(7,8)30-25)14-11-15-23(2)18-13-19-26(29)31(9,10)27(4,5)6/h14,17-18,25H,11-13,15-16,19-21H2,1-10H3/b22-14+,23-18+,24-17+/t25-/m0/s1.

What are the key properties of (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one?

(4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one has a molecular weight of 446.79 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E,12E)-1-[tert-butyl(dimethyl)silyl]-15-[(2S)-3,3-dimethyloxiran-2-yl]-5,9,13-trimethylpentadeca-4,8,12-trien-1-one is sourced from PubChem (CID 11123187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).