2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid

C19H16O7 — CID 90887903

IUPAC2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16O7/c1-19(18(23)24,26-17(22)14-10-6-3-7-11-14)12-15(20)25-16(21)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24)
InChIKeyZRLIUTVFZPHGND-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.46
Rot. Bonds6

About 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid

2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid (PubChem CID 90887903) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid
PubChem CID90887903
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16O7/c1-19(18(23)24,26-17(22)14-10-6-3-7-11-14)12-15(20)25-16(21)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24)
InChIKeyZRLIUTVFZPHGND-UHFFFAOYSA-N
XLogP2.46
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 162139404
CID 162139404
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
[2-(dimethylamino)acetyl] benzoate
CID 90707608
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
dibenzoyl octanedioate
CID 175475842
benzoyl 4-methylsulfanylbenzoate
CID 88817046
(2-cyanoacetyl) benzoate
CID 91061587
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
CID 142472015
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
hexadecanoyl benzoate
CID 57040691

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid?
The IUPAC name of 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid (CID 90887903) is 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid is CC(CC(=O)OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid?
The InChIKey is ZRLIUTVFZPHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-19(18(23)24,26-17(22)14-10-6-3-7-11-14)12-15(20)25-16(21)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid?
2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid has a molecular weight of 356.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 90887903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).