2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

C7H12O4 — CID 14530206

IUPAC2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OCC(C)(C(=O)O)O1
InChIInChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyCMDDZYSUXXCVMS-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.61
Rot. Bonds1

About 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 14530206) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID14530206
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OCC(C)(C(=O)O)O1
InChIInChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyCMDDZYSUXXCVMS-UHFFFAOYSA-N
XLogP0.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic 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 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 14530206) is 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)OCC(C)(C(=O)O)O1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CMDDZYSUXXCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9).
What are the key properties of 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 14530206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).