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

C13H16O4 — CID 117344858

IUPAC2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid
SMILESCC1(C)OCC(c2ccc(CC(=O)O)cc2)O1
InChIInChI=1S/C13H16O4/c1-13(2)16-8-11(17-13)10-5-3-9(4-6-10)7-12(14)15/h3-6,11H,7-8H2,1-2H3,(H,14,15)
InChIKeyBTOGSURVHIFDPO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds3

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

2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid (PubChem CID 117344858) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid
PubChem CID117344858
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid
SMILESCC1(C)OCC(c2ccc(CC(=O)O)cc2)O1
InChIInChI=1S/C13H16O4/c1-13(2)16-8-11(17-13)10-5-3-9(4-6-10)7-12(14)15/h3-6,11H,7-8H2,1-2H3,(H,14,15)
InChIKeyBTOGSURVHIFDPO-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic 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-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid (CID 117344858) is 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid is CC1(C)OCC(c2ccc(CC(=O)O)cc2)O1.
What is the InChIKey of 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid?
The InChIKey is BTOGSURVHIFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)16-8-11(17-13)10-5-3-9(4-6-10)7-12(14)15/h3-6,11H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid?
2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid is sourced from PubChem (CID 117344858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).