3-benzoyloxy-3-oxopropanoic acid

C10H8O5 — CID 19743192

IUPAC3-benzoyloxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H8O5/c11-8(12)6-9(13)15-10(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeySOFDJCJWJPNDSR-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.84
Rot. Bonds3

About 3-benzoyloxy-3-oxopropanoic acid

3-benzoyloxy-3-oxopropanoic acid (PubChem CID 19743192) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-benzoyloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-3-oxopropanoic acid
PubChem CID19743192
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name3-benzoyloxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H8O5/c11-8(12)6-9(13)15-10(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeySOFDJCJWJPNDSR-UHFFFAOYSA-N
XLogP0.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzoyl octanedioate
CID 175475842
(2-cyanoacetyl) benzoate
CID 91061587
[2-(dimethylamino)acetyl] benzoate
CID 90707608
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
CID 19994160
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
bis(1-phenylethenyl) propanedioate
CID 89421618
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
4,4,5,5,5-pentafluoropentanoyl benzoate
CID 91621127
benzoyl benzoate;benzoyl chloride
CID 157050310

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-3-oxopropanoic acid?
The IUPAC name of 3-benzoyloxy-3-oxopropanoic acid (CID 19743192) is 3-benzoyloxy-3-oxopropanoic acid.
What is the SMILES notation for 3-benzoyloxy-3-oxopropanoic acid?
The canonical SMILES for 3-benzoyloxy-3-oxopropanoic acid is O=C(O)CC(=O)OC(=O)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-3-oxopropanoic acid?
The InChIKey is SOFDJCJWJPNDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c11-8(12)6-9(13)15-10(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 3-benzoyloxy-3-oxopropanoic acid?
3-benzoyloxy-3-oxopropanoic acid has a molecular weight of 208.17 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-3-oxopropanoic acid is sourced from PubChem (CID 19743192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).