3-oxo-3-phenoxypropanoic acid

C9H8O4 — CID 3015801

IUPAC3-oxo-3-phenoxypropanoic acid
SMILESO=C(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C9H8O4/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyFQCRIFDLUQGBHF-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.07
Rot. Bonds3

About 3-oxo-3-phenoxypropanoic acid

3-oxo-3-phenoxypropanoic acid (PubChem CID 3015801) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-oxo-3-phenoxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-phenoxypropanoic acid
PubChem CID3015801
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-oxo-3-phenoxypropanoic acid
SMILESO=C(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C9H8O4/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyFQCRIFDLUQGBHF-UHFFFAOYSA-N
XLogP1.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxo-3-phenoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381
phenyl 3-oxo-4-phenoxybutanoate;hydrochloride
CID 172718464
CID 161494205
CID 161494205
diphenyl nonanedioate
CID 18428919
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-phenoxypropanoic acid?
The IUPAC name of 3-oxo-3-phenoxypropanoic acid (CID 3015801) is 3-oxo-3-phenoxypropanoic acid.
What is the SMILES notation for 3-oxo-3-phenoxypropanoic acid?
The canonical SMILES for 3-oxo-3-phenoxypropanoic acid is O=C(O)CC(=O)Oc1ccccc1.
What is the InChIKey of 3-oxo-3-phenoxypropanoic acid?
The InChIKey is FQCRIFDLUQGBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11).
What are the key properties of 3-oxo-3-phenoxypropanoic acid?
3-oxo-3-phenoxypropanoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-phenoxypropanoic acid is sourced from PubChem (CID 3015801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).