3-ethenyl-2-hydroxy-4-oxopentanedioic acid

C7H8O6 — CID 166624691

IUPAC3-ethenyl-2-hydroxy-4-oxopentanedioic acid
SMILESC=CC(C(=O)C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3(4(8)6(10)11)5(9)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)
InChIKeyODJDJRCLQMNNEC-UHFFFAOYSA-N
MW188.13 g/mol
LogP-1.11
Rot. Bonds5

About 3-ethenyl-2-hydroxy-4-oxopentanedioic acid

3-ethenyl-2-hydroxy-4-oxopentanedioic acid (PubChem CID 166624691) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 3-ethenyl-2-hydroxy-4-oxopentanedioic acid.

Molecular Properties

Compound Name3-ethenyl-2-hydroxy-4-oxopentanedioic acid
PubChem CID166624691
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name3-ethenyl-2-hydroxy-4-oxopentanedioic acid
SMILESC=CC(C(=O)C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3(4(8)6(10)11)5(9)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)
InChIKeyODJDJRCLQMNNEC-UHFFFAOYSA-N
XLogP-1.11
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-hydroxy-4-oxopentanedioic acid?
The IUPAC name of 3-ethenyl-2-hydroxy-4-oxopentanedioic acid (CID 166624691) is 3-ethenyl-2-hydroxy-4-oxopentanedioic acid.
What is the SMILES notation for 3-ethenyl-2-hydroxy-4-oxopentanedioic acid?
The canonical SMILES for 3-ethenyl-2-hydroxy-4-oxopentanedioic acid is C=CC(C(=O)C(=O)O)C(O)C(=O)O.
What is the InChIKey of 3-ethenyl-2-hydroxy-4-oxopentanedioic acid?
The InChIKey is ODJDJRCLQMNNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-2-3(4(8)6(10)11)5(9)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13).
What are the key properties of 3-ethenyl-2-hydroxy-4-oxopentanedioic acid?
3-ethenyl-2-hydroxy-4-oxopentanedioic acid has a molecular weight of 188.13 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-hydroxy-4-oxopentanedioic acid is sourced from PubChem (CID 166624691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).