2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid

C9H10O8 — CID 87129974

IUPAC2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid
SMILESC=CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H10O8/c1-2-6(12)17-7(13)4-9(16,8(14)15)3-5(10)11/h2,16H,1,3-4H2,(H,10,11)(H,14,15)
InChIKeyUHUAORBIFCAVGA-UHFFFAOYSA-N
MW246.17 g/mol
LogP-1.08
Rot. Bonds6

About 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid

2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid (PubChem CID 87129974) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid
PubChem CID87129974
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Name2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid
SMILESC=CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H10O8/c1-2-6(12)17-7(13)4-9(16,8(14)15)3-5(10)11/h2,16H,1,3-4H2,(H,10,11)(H,14,15)
InChIKeyUHUAORBIFCAVGA-UHFFFAOYSA-N
XLogP-1.08
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid (CID 87129974) is 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid is C=CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid?
The InChIKey is UHUAORBIFCAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8/c1-2-6(12)17-7(13)4-9(16,8(14)15)3-5(10)11/h2,16H,1,3-4H2,(H,10,11)(H,14,15).
What are the key properties of 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid?
2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid has a molecular weight of 246.17 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-oxo-2-prop-2-enoyloxyethyl)butanedioic acid is sourced from PubChem (CID 87129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).