2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid

C13H14O6 — CID 164730129

IUPAC2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C13H14O6/c1-13(11(14)15,12(16)17)9-4-2-3-8(7-9)10-18-5-6-19-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZOPDILRQWKMMS-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.16
Rot. Bonds4

About 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid

2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid (PubChem CID 164730129) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid
PubChem CID164730129
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C13H14O6/c1-13(11(14)15,12(16)17)9-4-2-3-8(7-9)10-18-5-6-19-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZOPDILRQWKMMS-UHFFFAOYSA-N
XLogP1.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid (CID 164730129) is 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)c1cccc(C2OCCO2)c1.
What is the InChIKey of 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid?
The InChIKey is YZOPDILRQWKMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-13(11(14)15,12(16)17)9-4-2-3-8(7-9)10-18-5-6-19-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid?
2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid has a molecular weight of 266.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid is sourced from PubChem (CID 164730129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).