3-methyloxirane-2-carboxylic acid

C4H6O3 — CID 542151

IUPAC3-methyloxirane-2-carboxylic acid
SMILESCC1OC1C(=O)O
InChIInChI=1S/C4H6O3/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6)
InChIKeySEDGGCMDYFKAQN-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.14
Rot. Bonds1

About 3-methyloxirane-2-carboxylic acid

3-methyloxirane-2-carboxylic acid (PubChem CID 542151) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 3-methyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyloxirane-2-carboxylic acid
PubChem CID542151
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name3-methyloxirane-2-carboxylic acid
SMILESCC1OC1C(=O)O
InChIInChI=1S/C4H6O3/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6)
InChIKeySEDGGCMDYFKAQN-UHFFFAOYSA-N
XLogP-0.14
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyloxirane-2-carboxylic acid?
The IUPAC name of 3-methyloxirane-2-carboxylic acid (CID 542151) is 3-methyloxirane-2-carboxylic acid.
What is the SMILES notation for 3-methyloxirane-2-carboxylic acid?
The canonical SMILES for 3-methyloxirane-2-carboxylic acid is CC1OC1C(=O)O.
What is the InChIKey of 3-methyloxirane-2-carboxylic acid?
The InChIKey is SEDGGCMDYFKAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6).
What are the key properties of 3-methyloxirane-2-carboxylic acid?
3-methyloxirane-2-carboxylic acid has a molecular weight of 102.09 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloxirane-2-carboxylic acid is sourced from PubChem (CID 542151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).