2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid

C6H6O7 — CID 19887649

IUPAC2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1(O)OC1=O
InChIInChI=1S/C6H6O7/c7-3(8)1-2(4(9)10)6(12)5(11)13-6/h2,12H,1H2,(H,7,8)(H,9,10)
InChIKeyJEALCTGGQPAWCK-UHFFFAOYSA-N
MW190.11 g/mol
LogP-1.59
Rot. Bonds4

About 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid

2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid (PubChem CID 19887649) has the molecular formula C6H6O7 and a molecular weight of 190.11 g/mol. Its IUPAC name is 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid
PubChem CID19887649
Molecular FormulaC6H6O7
Molecular Weight190.11 g/mol
Exact Mass190.01
IUPAC Name2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1(O)OC1=O
InChIInChI=1S/C6H6O7/c7-3(8)1-2(4(9)10)6(12)5(11)13-6/h2,12H,1H2,(H,7,8)(H,9,10)
InChIKeyJEALCTGGQPAWCK-UHFFFAOYSA-N
XLogP-1.59
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid?
The IUPAC name of 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid (CID 19887649) is 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid.
What is the SMILES notation for 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid?
The canonical SMILES for 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid is O=C(O)CC(C(=O)O)C1(O)OC1=O.
What is the InChIKey of 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid?
The InChIKey is JEALCTGGQPAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O7/c7-3(8)1-2(4(9)10)6(12)5(11)13-6/h2,12H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid?
2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid has a molecular weight of 190.11 g/mol, XLogP of -1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid is sourced from PubChem (CID 19887649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).