3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid

C9H14O5 — CID 102571607

IUPAC3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid
SMILESCCC(C)(O)C1(C(=O)O)COC(=O)C1
InChIInChI=1S/C9H14O5/c1-3-8(2,13)9(7(11)12)4-6(10)14-5-9/h13H,3-5H2,1-2H3,(H,11,12)
InChIKeyCDZOCZBUJPNTLZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.17
Rot. Bonds3

About 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid

3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid (PubChem CID 102571607) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid
PubChem CID102571607
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid
SMILESCCC(C)(O)C1(C(=O)O)COC(=O)C1
InChIInChI=1S/C9H14O5/c1-3-8(2,13)9(7(11)12)4-6(10)14-5-9/h13H,3-5H2,1-2H3,(H,11,12)
InChIKeyCDZOCZBUJPNTLZ-UHFFFAOYSA-N
XLogP0.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-hydroxybutan-2-yl)-5-oxooxolane-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 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid (CID 102571607) is 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid is CCC(C)(O)C1(C(=O)O)COC(=O)C1.
What is the InChIKey of 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is CDZOCZBUJPNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-8(2,13)9(7(11)12)4-6(10)14-5-9/h13H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid?
3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102571607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).