2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid

C13H24O6SSi — CID 106324344

IUPAC2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
SMILESCCOC(=O)C(C[Si](C)(C)C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O6SSi/c1-5-19-12(16)13(11(14)15,9-21(2,3)4)10-6-7-20(17,18)8-10/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyZFGANGJEAKUXLT-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.39
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid (PubChem CID 106324344) has the molecular formula C13H24O6SSi and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
PubChem CID106324344
Molecular FormulaC13H24O6SSi
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
SMILESCCOC(=O)C(C[Si](C)(C)C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O6SSi/c1-5-19-12(16)13(11(14)15,9-21(2,3)4)10-6-7-20(17,18)8-10/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyZFGANGJEAKUXLT-UHFFFAOYSA-N
XLogP1.39
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
CID 107889822
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
CID 103973928
ethyl 2-cyclopropyl-2-(ethylamino)propanoate
CID 60788384
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid (CID 106324344) is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid is CCOC(=O)C(C[Si](C)(C)C)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid?
The InChIKey is ZFGANGJEAKUXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6SSi/c1-5-19-12(16)13(11(14)15,9-21(2,3)4)10-6-7-20(17,18)8-10/h10H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid has a molecular weight of 336.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid is sourced from PubChem (CID 106324344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).