2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid

C12H12O7 — CID 141115442

IUPAC2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O7/c1-11(18,9(14)15)12(19,10(16)17)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17)
InChIKeyYBSGTMDAWDFYGC-UHFFFAOYSA-N
MW268.22 g/mol
LogP-0.48
Rot. Bonds5

About 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid

2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid (PubChem CID 141115442) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
PubChem CID141115442
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O7/c1-11(18,9(14)15)12(19,10(16)17)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17)
InChIKeyYBSGTMDAWDFYGC-UHFFFAOYSA-N
XLogP-0.48
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
CID 175533382
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid?
The IUPAC name of 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid (CID 141115442) is 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid?
The canonical SMILES for 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid is CC(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid?
The InChIKey is YBSGTMDAWDFYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-11(18,9(14)15)12(19,10(16)17)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid?
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid has a molecular weight of 268.22 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid is sourced from PubChem (CID 141115442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).