tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate

C21H34O3SSi — CID 15424733

IUPACtert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate
SMILESCC(C)(C)OC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-19(2,3)24-18(22)16-21(23,26(7,8)20(4,5)6)14-15-25-17-12-10-9-11-13-17/h9-15,23H,16H2,1-8H3/b15-14+
InChIKeyUIJSTYMWTJDVGU-CCEZHUSRSA-N
MW394.65 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate

tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate (PubChem CID 15424733) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate
PubChem CID15424733
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate
SMILESCC(C)(C)OC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-19(2,3)24-18(22)16-21(23,26(7,8)20(4,5)6)14-15-25-17-12-10-9-11-13-17/h9-15,23H,16H2,1-8H3/b15-14+
InChIKeyUIJSTYMWTJDVGU-CCEZHUSRSA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate?
The IUPAC name of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate (CID 15424733) is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate?
The canonical SMILES for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate is CC(C)(C)OC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate?
The InChIKey is UIJSTYMWTJDVGU-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-19(2,3)24-18(22)16-21(23,26(7,8)20(4,5)6)14-15-25-17-12-10-9-11-13-17/h9-15,23H,16H2,1-8H3/b15-14+.
What are the key properties of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate?
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate has a molecular weight of 394.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 15424733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).