2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid

C13H14O5 — CID 117378520

IUPAC2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid
SMILESCC1(C)OCC(c2ccccc2C(=O)C(=O)O)O1
InChIInChI=1S/C13H14O5/c1-13(2)17-7-10(18-13)8-5-3-4-6-9(8)11(14)12(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)
InChIKeyMPQQVGCFNUIBOY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.78
Rot. Bonds3

About 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid

2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid (PubChem CID 117378520) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid
PubChem CID117378520
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid
SMILESCC1(C)OCC(c2ccccc2C(=O)C(=O)O)O1
InChIInChI=1S/C13H14O5/c1-13(2)17-7-10(18-13)8-5-3-4-6-9(8)11(14)12(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)
InChIKeyMPQQVGCFNUIBOY-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid (CID 117378520) is 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid is CC1(C)OCC(c2ccccc2C(=O)C(=O)O)O1.
What is the InChIKey of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid?
The InChIKey is MPQQVGCFNUIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-13(2)17-7-10(18-13)8-5-3-4-6-9(8)11(14)12(15)16/h3-6,10H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid?
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117378520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).