2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid

C11H10O4 — CID 117294443

IUPAC2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1C1COC1
InChIInChI=1S/C11H10O4/c12-10(11(13)14)9-4-2-1-3-8(9)7-5-15-6-7/h1-4,7H,5-6H2,(H,13,14)
InChIKeyWXEMBBGVPRTCLV-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid

2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid (PubChem CID 117294443) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid
PubChem CID117294443
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1C1COC1
InChIInChI=1S/C11H10O4/c12-10(11(13)14)9-4-2-1-3-8(9)7-5-15-6-7/h1-4,7H,5-6H2,(H,13,14)
InChIKeyWXEMBBGVPRTCLV-UHFFFAOYSA-N
XLogP1.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid (CID 117294443) is 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccccc1C1COC1.
What is the InChIKey of 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid?
The InChIKey is WXEMBBGVPRTCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(11(13)14)9-4-2-1-3-8(9)7-5-15-6-7/h1-4,7H,5-6H2,(H,13,14).
What are the key properties of 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid?
2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid has a molecular weight of 206.20 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 2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117294443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).