3-methyl-5-oxooxolane-2-carboxylic acid

C6H8O4 — CID 567166

IUPAC3-methyl-5-oxooxolane-2-carboxylic acid
SMILESCC1CC(=O)OC1C(=O)O
InChIInChI=1S/C6H8O4/c1-3-2-4(7)10-5(3)6(8)9/h3,5H,2H2,1H3,(H,8,9)
InChIKeyINAFGHPXCKGWCI-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.02
Rot. Bonds1

About 3-methyl-5-oxooxolane-2-carboxylic acid

3-methyl-5-oxooxolane-2-carboxylic acid (PubChem CID 567166) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-methyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-oxooxolane-2-carboxylic acid
PubChem CID567166
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-methyl-5-oxooxolane-2-carboxylic acid
SMILESCC1CC(=O)OC1C(=O)O
InChIInChI=1S/C6H8O4/c1-3-2-4(7)10-5(3)6(8)9/h3,5H,2H2,1H3,(H,8,9)
InChIKeyINAFGHPXCKGWCI-UHFFFAOYSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 3-methyl-5-oxooxolane-2-carboxylic acid (CID 567166) is 3-methyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-oxooxolane-2-carboxylic acid is CC1CC(=O)OC1C(=O)O.
What is the InChIKey of 3-methyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is INAFGHPXCKGWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-3-2-4(7)10-5(3)6(8)9/h3,5H,2H2,1H3,(H,8,9).
What are the key properties of 3-methyl-5-oxooxolane-2-carboxylic acid?
3-methyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 144.13 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 567166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).