2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid

C20H34O14 — CID 162079529

IUPAC2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
SMILESCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O
InChIInChI=1S/C8H10O8.3C4H8O2/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;3*1-2-3-4(5)6/h15H,2-3H2,1H3,(H,10,11)(H,13,14);3*2-3H2,1H3,(H,5,6)
InChIKeyZCDPJTDFPJIALI-UHFFFAOYSA-N
MW498.48 g/mol
LogP1.37
Rot. Bonds11

About 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid

2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid (PubChem CID 162079529) has the molecular formula C20H34O14 and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid.

Molecular Properties

Compound Name2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
PubChem CID162079529
Molecular FormulaC20H34O14
Molecular Weight498.48 g/mol
Exact Mass498.19
IUPAC Name2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
SMILESCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O
InChIInChI=1S/C8H10O8.3C4H8O2/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;3*1-2-3-4(5)6/h15H,2-3H2,1H3,(H,10,11)(H,13,14);3*2-3H2,1H3,(H,5,6)
InChIKeyZCDPJTDFPJIALI-UHFFFAOYSA-N
XLogP1.37
TPSA250.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174761815
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium
CID 174602789
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
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
CID 173079195
CID 173079195
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid?
The IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid (CID 162079529) is 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid.
What is the SMILES notation for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid?
The canonical SMILES for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid is CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.
What is the InChIKey of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid?
The InChIKey is ZCDPJTDFPJIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8.3C4H8O2/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;3*1-2-3-4(5)6/h15H,2-3H2,1H3,(H,10,11)(H,13,14);3*2-3H2,1H3,(H,5,6).
What are the key properties of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid?
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid has a molecular weight of 498.48 g/mol, XLogP of 1.37, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid is sourced from PubChem (CID 162079529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).