2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid

C12H12O4 — CID 117313844

IUPAC2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccccc1C1CCOC1
InChIInChI=1S/C12H12O4/c13-11(12(14)15)10-4-2-1-3-9(10)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,14,15)
InChIKeyMILPXXHCJBUDJI-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.46
Rot. Bonds3

About 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid

2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid (PubChem CID 117313844) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid
PubChem CID117313844
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccccc1C1CCOC1
InChIInChI=1S/C12H12O4/c13-11(12(14)15)10-4-2-1-3-9(10)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,14,15)
InChIKeyMILPXXHCJBUDJI-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.46
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-(oxolan-3-yl)benzoic acid
CID 83830028
2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid
CID 117294443
2-(oxan-4-yl)benzoyl iodide
CID 118183273
1-[2-(oxolan-3-yl)phenyl]propan-2-one
CID 83832522
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
CID 117481512
2-oxo-2-[3-(oxolan-3-yl)phenyl]acetic acid
CID 117313843
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-methyl-3-[2-(oxolan-3-yl)phenyl]propanoic acid
CID 83841508
4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid
CID 117376430
(3R)-3-phenyloxolane
CID 92859476
3-[2-(isocyanatomethyl)phenyl]oxolane
CID 117291483
3-[2-(oxolan-3-yl)phenyl]pyrrolidine
CID 83836153

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid?
The IUPAC name of 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid (CID 117313844) is 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid is O=C(O)C(=O)c1ccccc1C1CCOC1.
What is the InChIKey of 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid?
The InChIKey is MILPXXHCJBUDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(12(14)15)10-4-2-1-3-9(10)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,14,15).
What are the key properties of 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid?
2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid has a molecular weight of 220.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid is sourced from PubChem (CID 117313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).