3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one

C20H30O3Si — CID 11325455

IUPAC3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC2=CC(=O)CC(O)C2)cc1
InChIInChI=1S/C20H30O3Si/c1-20(2,3)24(4,5)23-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h8-12,18,22H,6-7,13-14H2,1-5H3
InChIKeyDWZYSRPLIBASIH-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.65
Rot. Bonds5

About 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one

3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one (PubChem CID 11325455) has the molecular formula C20H30O3Si and a molecular weight of 346.54 g/mol. Its IUPAC name is 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one
PubChem CID11325455
Molecular FormulaC20H30O3Si
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC2=CC(=O)CC(O)C2)cc1
InChIInChI=1S/C20H30O3Si/c1-20(2,3)24(4,5)23-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h8-12,18,22H,6-7,13-14H2,1-5H3
InChIKeyDWZYSRPLIBASIH-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one?
The IUPAC name of 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one (CID 11325455) is 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)Oc1ccc(CCC2=CC(=O)CC(O)C2)cc1.
What is the InChIKey of 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one?
The InChIKey is DWZYSRPLIBASIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3Si/c1-20(2,3)24(4,5)23-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h8-12,18,22H,6-7,13-14H2,1-5H3.
What are the key properties of 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one?
3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one has a molecular weight of 346.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 11325455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).