4,4-dimethyloxolane-3-carboxylic acid

C7H12O3 — CID 83669964

IUPAC4,4-dimethyloxolane-3-carboxylic acid
SMILESCC1(C)COCC1C(=O)O
InChIInChI=1S/C7H12O3/c1-7(2)4-10-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeySESMYJKTBPQWFX-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.74
Rot. Bonds1

About 4,4-dimethyloxolane-3-carboxylic acid

4,4-dimethyloxolane-3-carboxylic acid (PubChem CID 83669964) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,4-dimethyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyloxolane-3-carboxylic acid
PubChem CID83669964
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4,4-dimethyloxolane-3-carboxylic acid
SMILESCC1(C)COCC1C(=O)O
InChIInChI=1S/C7H12O3/c1-7(2)4-10-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeySESMYJKTBPQWFX-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyloxolane-3-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 4,4-dimethyloxolane-3-carboxylic acid?
The IUPAC name of 4,4-dimethyloxolane-3-carboxylic acid (CID 83669964) is 4,4-dimethyloxolane-3-carboxylic acid.
What is the SMILES notation for 4,4-dimethyloxolane-3-carboxylic acid?
The canonical SMILES for 4,4-dimethyloxolane-3-carboxylic acid is CC1(C)COCC1C(=O)O.
What is the InChIKey of 4,4-dimethyloxolane-3-carboxylic acid?
The InChIKey is SESMYJKTBPQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)4-10-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 4,4-dimethyloxolane-3-carboxylic acid?
4,4-dimethyloxolane-3-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxolane-3-carboxylic acid is sourced from PubChem (CID 83669964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).