2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate

C8H8O8-2 — CID 57373416

IUPAC2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14)/p-2
InChIKeyWWXUGNUFCNYMFK-UHFFFAOYSA-L
MW232.14 g/mol
LogP-3.91
Rot. Bonds5

About 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate

2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate (PubChem CID 57373416) has the molecular formula C8H8O8-2 and a molecular weight of 232.14 g/mol. Its IUPAC name is 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Name2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
PubChem CID57373416
Molecular FormulaC8H8O8-2
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14)/p-2
InChIKeyWWXUGNUFCNYMFK-UHFFFAOYSA-L
XLogP-3.91
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-3.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 88764865
potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
CID 173181053
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
strontium 2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioate
CID 174672555
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The IUPAC name of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate (CID 57373416) is 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate.
What is the SMILES notation for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The canonical SMILES for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate is CC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The InChIKey is WWXUGNUFCNYMFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14)/p-2.
What are the key properties of 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate has a molecular weight of 232.14 g/mol, XLogP of -3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate is sourced from PubChem (CID 57373416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).