2-benzyl-2-hydroxy-4-oxopentanedioic acid

C12H12O6 — CID 10171474

IUPAC2-benzyl-2-hydroxy-4-oxopentanedioic acid
SMILESO=C(O)C(=O)CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O6/c13-9(10(14)15)7-12(18,11(16)17)6-8-4-2-1-3-5-8/h1-5,18H,6-7H2,(H,14,15)(H,16,17)
InChIKeyJGBAARJQSUOCEE-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.09
Rot. Bonds6

About 2-benzyl-2-hydroxy-4-oxopentanedioic acid

2-benzyl-2-hydroxy-4-oxopentanedioic acid (PubChem CID 10171474) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-benzyl-2-hydroxy-4-oxopentanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-hydroxy-4-oxopentanedioic acid
PubChem CID10171474
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-benzyl-2-hydroxy-4-oxopentanedioic acid
SMILESO=C(O)C(=O)CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O6/c13-9(10(14)15)7-12(18,11(16)17)6-8-4-2-1-3-5-8/h1-5,18H,6-7H2,(H,14,15)(H,16,17)
InChIKeyJGBAARJQSUOCEE-UHFFFAOYSA-N
XLogP0.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroxy-4-oxopentanedioic acid?
The IUPAC name of 2-benzyl-2-hydroxy-4-oxopentanedioic acid (CID 10171474) is 2-benzyl-2-hydroxy-4-oxopentanedioic acid.
What is the SMILES notation for 2-benzyl-2-hydroxy-4-oxopentanedioic acid?
The canonical SMILES for 2-benzyl-2-hydroxy-4-oxopentanedioic acid is O=C(O)C(=O)CC(O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-hydroxy-4-oxopentanedioic acid?
The InChIKey is JGBAARJQSUOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-9(10(14)15)7-12(18,11(16)17)6-8-4-2-1-3-5-8/h1-5,18H,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-benzyl-2-hydroxy-4-oxopentanedioic acid?
2-benzyl-2-hydroxy-4-oxopentanedioic acid has a molecular weight of 252.22 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroxy-4-oxopentanedioic acid is sourced from PubChem (CID 10171474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).