[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate

C28H50O4Si — CID 10874487

IUPAC[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C28H50O4Si/c1-21(2)27(30)26(32-33(10,11)28(7,8)9)20-24(5)17-13-15-22(3)14-12-16-23(4)18-19-31-25(6)29/h14,17-18,21,26H,12-13,15-16,19-20H2,1-11H3/b22-14+,23-18+,24-17+
InChIKeyARRNOPBHIJKRTJ-CRCPWRPBSA-N
MW478.79 g/mol
LogP7.95
Rot. Bonds14

About [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate

[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate (PubChem CID 10874487) has the molecular formula C28H50O4Si and a molecular weight of 478.79 g/mol. Its IUPAC name is [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate
PubChem CID10874487
Molecular FormulaC28H50O4Si
Molecular Weight478.79 g/mol
Exact Mass478.35
IUPAC Name[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C28H50O4Si/c1-21(2)27(30)26(32-33(10,11)28(7,8)9)20-24(5)17-13-15-22(3)14-12-16-23(4)18-19-31-25(6)29/h14,17-18,21,26H,12-13,15-16,19-20H2,1-11H3/b22-14+,23-18+,24-17+
InChIKeyARRNOPBHIJKRTJ-CRCPWRPBSA-N
XLogP7.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate (CID 10874487) is [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C.
What is the InChIKey of [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The InChIKey is ARRNOPBHIJKRTJ-CRCPWRPBSA-N. The full InChI is InChI=1S/C28H50O4Si/c1-21(2)27(30)26(32-33(10,11)28(7,8)9)20-24(5)17-13-15-22(3)14-12-16-23(4)18-19-31-25(6)29/h14,17-18,21,26H,12-13,15-16,19-20H2,1-11H3/b22-14+,23-18+,24-17+.
What are the key properties of [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate has a molecular weight of 478.79 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 10874487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).