3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

C17H30O2Si — CID 135063887

IUPAC3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1CC(=O)C2=C1CCCCC2
InChIInChI=1S/C17H30O2Si/c1-17(2,3)20(4,5)19-12-13-11-16(18)15-10-8-6-7-9-14(13)15/h13H,6-12H2,1-5H3
InChIKeyIXUMTMGWNDPWFS-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.86
Rot. Bonds3

About 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one (PubChem CID 135063887) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one.

Molecular Properties

Compound Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
PubChem CID135063887
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1CC(=O)C2=C1CCCCC2
InChIInChI=1S/C17H30O2Si/c1-17(2,3)20(4,5)19-12-13-11-16(18)15-10-8-6-7-9-14(13)15/h13H,6-12H2,1-5H3
InChIKeyIXUMTMGWNDPWFS-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one (CID 135063887) is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one.
What is the SMILES notation for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The canonical SMILES for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one is CC(C)(C)[Si](C)(C)OCC1CC(=O)C2=C1CCCCC2.
What is the InChIKey of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The InChIKey is IXUMTMGWNDPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-17(2,3)20(4,5)19-12-13-11-16(18)15-10-8-6-7-9-14(13)15/h13H,6-12H2,1-5H3.
What are the key properties of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one is sourced from PubChem (CID 135063887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).