2-methyloxirane-2,3-dicarboxylic acid

C5H6O5 — CID 19003955

IUPAC2-methyloxirane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)OC1C(=O)O
InChIInChI=1S/C5H6O5/c1-5(4(8)9)2(10-5)3(6)7/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyCGWLDGFBAMHEMO-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.69
Rot. Bonds2

About 2-methyloxirane-2,3-dicarboxylic acid

2-methyloxirane-2,3-dicarboxylic acid (PubChem CID 19003955) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 2-methyloxirane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyloxirane-2,3-dicarboxylic acid
PubChem CID19003955
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name2-methyloxirane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)OC1C(=O)O
InChIInChI=1S/C5H6O5/c1-5(4(8)9)2(10-5)3(6)7/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyCGWLDGFBAMHEMO-UHFFFAOYSA-N
XLogP-0.69
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxirane-2,3-dicarboxylic acid?
The IUPAC name of 2-methyloxirane-2,3-dicarboxylic acid (CID 19003955) is 2-methyloxirane-2,3-dicarboxylic acid.
What is the SMILES notation for 2-methyloxirane-2,3-dicarboxylic acid?
The canonical SMILES for 2-methyloxirane-2,3-dicarboxylic acid is CC1(C(=O)O)OC1C(=O)O.
What is the InChIKey of 2-methyloxirane-2,3-dicarboxylic acid?
The InChIKey is CGWLDGFBAMHEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-5(4(8)9)2(10-5)3(6)7/h2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methyloxirane-2,3-dicarboxylic acid?
2-methyloxirane-2,3-dicarboxylic acid has a molecular weight of 146.10 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxirane-2,3-dicarboxylic acid is sourced from PubChem (CID 19003955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).