2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one

C22H40O4Si2 — CID 70573152

IUPAC2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si2/c1-22(2,3)28(7,8)25-17-19(23)14-12-10-9-11-13-18-15-20(16-21(18)24)26-27(4,5)6/h9,11,15,20H,10,12-14,16-17H2,1-8H3/b11-9-
InChIKeyRQEOJQQESWHPQT-LUAWRHEFSA-N
MW424.73 g/mol
LogP5.81
Rot. Bonds11

About 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one

2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one (PubChem CID 70573152) has the molecular formula C22H40O4Si2 and a molecular weight of 424.73 g/mol. Its IUPAC name is 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
PubChem CID70573152
Molecular FormulaC22H40O4Si2
Molecular Weight424.73 g/mol
Exact Mass424.25
IUPAC Name2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si2/c1-22(2,3)28(7,8)25-17-19(23)14-12-10-9-11-13-18-15-20(16-21(18)24)26-27(4,5)6/h9,11,15,20H,10,12-14,16-17H2,1-8H3/b11-9-
InChIKeyRQEOJQQESWHPQT-LUAWRHEFSA-N
XLogP5.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The IUPAC name of 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one (CID 70573152) is 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The canonical SMILES for 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)OCC(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O.
What is the InChIKey of 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The InChIKey is RQEOJQQESWHPQT-LUAWRHEFSA-N. The full InChI is InChI=1S/C22H40O4Si2/c1-22(2,3)28(7,8)25-17-19(23)14-12-10-9-11-13-18-15-20(16-21(18)24)26-27(4,5)6/h9,11,15,20H,10,12-14,16-17H2,1-8H3/b11-9-.
What are the key properties of 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one has a molecular weight of 424.73 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one is sourced from PubChem (CID 70573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).