3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane

C13H28O6S4Si — CID 175308306

IUPAC3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane
SMILESCC(=O)CC(=O)O.CCCSSSS[Si](OCC)(OCC)OCC
InChIInChI=1S/C9H22O3S4Si.C4H6O3/c1-5-9-13-14-15-16-17(10-6-2,11-7-3)12-8-4;1-3(5)2-4(6)7/h5-9H2,1-4H3;2H2,1H3,(H,6,7)
InChIKeyOKQSVJOHLBWOKS-UHFFFAOYSA-N
MW436.72 g/mol
LogP4.67
Rot. Bonds14

About 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane

3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane (PubChem CID 175308306) has the molecular formula C13H28O6S4Si and a molecular weight of 436.72 g/mol. Its IUPAC name is 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane.

Molecular Properties

Compound Name3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane
PubChem CID175308306
Molecular FormulaC13H28O6S4Si
Molecular Weight436.72 g/mol
Exact Mass436.05
IUPAC Name3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane
SMILESCC(=O)CC(=O)O.CCCSSSS[Si](OCC)(OCC)OCC
InChIInChI=1S/C9H22O3S4Si.C4H6O3/c1-5-9-13-14-15-16-17(10-6-2,11-7-3)12-8-4;1-3(5)2-4(6)7/h5-9H2,1-4H3;2H2,1H3,(H,6,7)
InChIKeyOKQSVJOHLBWOKS-UHFFFAOYSA-N
XLogP4.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoic acid
CID 96
triethoxy-(methyltetrasulfanyl)silane
CID 174450070
nickel;3-oxobutanoic acid
CID 54611990
chloroethane;3-oxobutanoic acid
CID 174461948
ethene;3-oxobutanoic acid
CID 160700842
1-(propylheptasulfanyl)propane
CID 14123249
ethoxy-dimethyl-(propyldisulfanyl)silane
CID 87557243
lithium;hydride;S-triethoxysilyl ethanethioate
CID 173116064
butaneperoxoic acid;3-oxobutanoic acid
CID 87387198
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane?
The IUPAC name of 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane (CID 175308306) is 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane.
What is the SMILES notation for 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane?
The canonical SMILES for 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane is CC(=O)CC(=O)O.CCCSSSS[Si](OCC)(OCC)OCC.
What is the InChIKey of 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane?
The InChIKey is OKQSVJOHLBWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O3S4Si.C4H6O3/c1-5-9-13-14-15-16-17(10-6-2,11-7-3)12-8-4;1-3(5)2-4(6)7/h5-9H2,1-4H3;2H2,1H3,(H,6,7).
What are the key properties of 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane?
3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane has a molecular weight of 436.72 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;triethoxy-(propyltetrasulfanyl)silane is sourced from PubChem (CID 175308306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).