2-oxo-3-phenoxypropanoic acid

C9H8O4 — CID 18994126

IUPAC2-oxo-3-phenoxypropanoic acid
SMILESO=C(O)C(=O)COc1ccccc1
InChIInChI=1S/C9H8O4/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyRSUOYCBRWUTZAO-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.72
Rot. Bonds4

About 2-oxo-3-phenoxypropanoic acid

2-oxo-3-phenoxypropanoic acid (PubChem CID 18994126) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-oxo-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-oxo-3-phenoxypropanoic acid
PubChem CID18994126
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-oxo-3-phenoxypropanoic acid
SMILESO=C(O)C(=O)COc1ccccc1
InChIInChI=1S/C9H8O4/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyRSUOYCBRWUTZAO-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyacetic acid;titanium
CID 174896747
3-phenoxy-2-sulfanylidenepropanoic acid
CID 54414786
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
potassium;hydride;2-phenoxyacetamide
CID 175513799
2-phenoxyacetyl isocyanate
CID 12655631
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
methyl 2-phenoxyethaneperoxoate
CID 57363881
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-phenoxypropanoic acid?
The IUPAC name of 2-oxo-3-phenoxypropanoic acid (CID 18994126) is 2-oxo-3-phenoxypropanoic acid.
What is the SMILES notation for 2-oxo-3-phenoxypropanoic acid?
The canonical SMILES for 2-oxo-3-phenoxypropanoic acid is O=C(O)C(=O)COc1ccccc1.
What is the InChIKey of 2-oxo-3-phenoxypropanoic acid?
The InChIKey is RSUOYCBRWUTZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 2-oxo-3-phenoxypropanoic acid?
2-oxo-3-phenoxypropanoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenoxypropanoic acid is sourced from PubChem (CID 18994126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).