2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid

C10H14O8 — CID 87073553

IUPAC2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-3-17-7(12)4-10(16,9(14)15)5-8(13)18-6(2)11/h16H,3-5H2,1-2H3,(H,14,15)
InChIKeyJMDNEIHFSKUQGD-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.76
Rot. Bonds6

About 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid

2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 87073553) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
PubChem CID87073553
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-3-17-7(12)4-10(16,9(14)15)5-8(13)18-6(2)11/h16H,3-5H2,1-2H3,(H,14,15)
InChIKeyJMDNEIHFSKUQGD-UHFFFAOYSA-N
XLogP-0.76
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 88508784
(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium
CID 174602789
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid (CID 87073553) is 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid is CCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O.
What is the InChIKey of 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is JMDNEIHFSKUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-3-17-7(12)4-10(16,9(14)15)5-8(13)18-6(2)11/h16H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 262.21 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 87073553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).