2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one

C22H44O4Si3 — CID 12770874

IUPAC2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESC[Si](C)(C)OCC(CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C
InChIInChI=1S/C22H44O4Si3/c1-27(2,3)24-18-20(25-28(4,5)6)15-13-11-10-12-14-19-16-21(17-22(19)23)26-29(7,8)9/h10,12,16,20-21H,11,13-15,17-18H2,1-9H3/b12-10-
InChIKeyIYSCMPFLCLJJNU-BENRWUELSA-N
MW456.85 g/mol
LogP6.29
Rot. Bonds13

About 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one

2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one (PubChem CID 12770874) has the molecular formula C22H44O4Si3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
PubChem CID12770874
Molecular FormulaC22H44O4Si3
Molecular Weight456.85 g/mol
Exact Mass456.25
IUPAC Name2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESC[Si](C)(C)OCC(CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C
InChIInChI=1S/C22H44O4Si3/c1-27(2,3)24-18-20(25-28(4,5)6)15-13-11-10-12-14-19-16-21(17-22(19)23)26-29(7,8)9/h10,12,16,20-21H,11,13-15,17-18H2,1-9H3/b12-10-
InChIKeyIYSCMPFLCLJJNU-BENRWUELSA-N
XLogP6.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 56.29
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)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The IUPAC name of 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one (CID 12770874) is 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The canonical SMILES for 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one is C[Si](C)(C)OCC(CCC/C=C\CC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C.
What is the InChIKey of 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The InChIKey is IYSCMPFLCLJJNU-BENRWUELSA-N. The full InChI is InChI=1S/C22H44O4Si3/c1-27(2,3)24-18-20(25-28(4,5)6)15-13-11-10-12-14-19-16-21(17-22(19)23)26-29(7,8)9/h10,12,16,20-21H,11,13-15,17-18H2,1-9H3/b12-10-.
What are the key properties of 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one has a molecular weight of 456.85 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one is sourced from PubChem (CID 12770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).