3-(3-oxobutanoyloxy)benzoic acid

C11H10O5 — CID 71330427

IUPAC3-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-7(12)5-10(13)16-9-4-2-3-8(6-9)11(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyWXZFHXZICDHOMO-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.27
Rot. Bonds4

About 3-(3-oxobutanoyloxy)benzoic acid

3-(3-oxobutanoyloxy)benzoic acid (PubChem CID 71330427) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(3-oxobutanoyloxy)benzoic acid.

Molecular Properties

Compound Name3-(3-oxobutanoyloxy)benzoic acid
PubChem CID71330427
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-7(12)5-10(13)16-9-4-2-3-8(6-9)11(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyWXZFHXZICDHOMO-UHFFFAOYSA-N
XLogP1.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-pentanoyloxybenzoic acid
CID 54854776
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
CID 67782221
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
CID 91880502
3-(benzamidocarbamoyloxy)benzoic acid
CID 10566112
3-iodosulfanyloxybenzoic acid
CID 143814141
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
(3-acetylphenyl) 2-(methanesulfonamido)acetate
CID 86119330
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutanoyloxy)benzoic acid?
The IUPAC name of 3-(3-oxobutanoyloxy)benzoic acid (CID 71330427) is 3-(3-oxobutanoyloxy)benzoic acid.
What is the SMILES notation for 3-(3-oxobutanoyloxy)benzoic acid?
The canonical SMILES for 3-(3-oxobutanoyloxy)benzoic acid is CC(=O)CC(=O)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-oxobutanoyloxy)benzoic acid?
The InChIKey is WXZFHXZICDHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-7(12)5-10(13)16-9-4-2-3-8(6-9)11(14)15/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of 3-(3-oxobutanoyloxy)benzoic acid?
3-(3-oxobutanoyloxy)benzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutanoyloxy)benzoic acid is sourced from PubChem (CID 71330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).