2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid

C8H12O7 — CID 88508784

IUPAC2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(OC(C)=O)C(=O)O
InChIInChI=1S/C8H12O7/c1-3-14-6(10)4-8(13,7(11)12)15-5(2)9/h13H,3-4H2,1-2H3,(H,11,12)
InChIKeyHZCRTSAFZMCXEX-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.72
Rot. Bonds5

About 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid

2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 88508784) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
PubChem CID88508784
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(OC(C)=O)C(=O)O
InChIInChI=1S/C8H12O7/c1-3-14-6(10)4-8(13,7(11)12)15-5(2)9/h13H,3-4H2,1-2H3,(H,11,12)
InChIKeyHZCRTSAFZMCXEX-UHFFFAOYSA-N
XLogP-0.72
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid (CID 88508784) is 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid is CCOC(=O)CC(O)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is HZCRTSAFZMCXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-3-14-6(10)4-8(13,7(11)12)15-5(2)9/h13H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid?
2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 220.18 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 88508784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).