4-methyl-5-oxooxolane-3-carboxylic acid

C12H16O8 — CID 166063957

IUPAC4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OCC1C(=O)O.CC1C(=O)OCC1C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-3-4(5(7)8)2-10-6(3)9/h2*3-4H,2H2,1H3,(H,7,8)
InChIKeyUIMKZGVIKRWGHO-UHFFFAOYSA-N
MW288.25 g/mol
LogP-0.24
Rot. Bonds2

About 4-methyl-5-oxooxolane-3-carboxylic acid

4-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 166063957) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID166063957
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OCC1C(=O)O.CC1C(=O)OCC1C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-3-4(5(7)8)2-10-6(3)9/h2*3-4H,2H2,1H3,(H,7,8)
InChIKeyUIMKZGVIKRWGHO-UHFFFAOYSA-N
XLogP-0.24
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-2-one
CID 10582865
3,4-dimethyloxolan-2-one
CID 15090448
CID 167346588
CID 167346588
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
2,2,2-trifluoro-N-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]acetamide
CID 10262559
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
CID 57128049
3-methyl-4-(2-sulfanylethyl)oxolan-2-one
CID 170072101
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 4-methyl-5-oxooxolane-3-carboxylic acid (CID 166063957) is 4-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-oxooxolane-3-carboxylic acid is CC1C(=O)OCC1C(=O)O.CC1C(=O)OCC1C(=O)O.
What is the InChIKey of 4-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is UIMKZGVIKRWGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O4/c2*1-3-4(5(7)8)2-10-6(3)9/h2*3-4H,2H2,1H3,(H,7,8).
What are the key properties of 4-methyl-5-oxooxolane-3-carboxylic acid?
4-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 288.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 166063957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).