3-prop-2-enoyloxirane-2-carboxylic acid

C6H6O4 — CID 141051564

IUPAC3-prop-2-enoyloxirane-2-carboxylic acid
SMILESC=CC(=O)C1OC1C(=O)O
InChIInChI=1S/C6H6O4/c1-2-3(7)4-5(10-4)6(8)9/h2,4-5H,1H2,(H,8,9)
InChIKeyKLBKDLJYNIANBA-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.41
Rot. Bonds3

About 3-prop-2-enoyloxirane-2-carboxylic acid

3-prop-2-enoyloxirane-2-carboxylic acid (PubChem CID 141051564) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3-prop-2-enoyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enoyloxirane-2-carboxylic acid
PubChem CID141051564
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3-prop-2-enoyloxirane-2-carboxylic acid
SMILESC=CC(=O)C1OC1C(=O)O
InChIInChI=1S/C6H6O4/c1-2-3(7)4-5(10-4)6(8)9/h2,4-5H,1H2,(H,8,9)
InChIKeyKLBKDLJYNIANBA-UHFFFAOYSA-N
XLogP-0.41
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
(2S,3S,4R,5S)-oxolane-2,3,4,5-tetracarboxylic acid
CID 98108676
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
CID 88800397
oxolane-2,3,4,5-tetracarboxylic acid;tetrahydrochloride
CID 66750488
ethenyl(triethoxy)silane;methyl prop-2-enoate;oxirane-2,3-dicarboxylic acid
CID 175171477
(2S,4S,5R,6S)-3-amino-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 129100402
5-prop-2-enoylcyclooctane-1-carboxylic acid
CID 155138380
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxirane-2-carboxylic acid?
The IUPAC name of 3-prop-2-enoyloxirane-2-carboxylic acid (CID 141051564) is 3-prop-2-enoyloxirane-2-carboxylic acid.
What is the SMILES notation for 3-prop-2-enoyloxirane-2-carboxylic acid?
The canonical SMILES for 3-prop-2-enoyloxirane-2-carboxylic acid is C=CC(=O)C1OC1C(=O)O.
What is the InChIKey of 3-prop-2-enoyloxirane-2-carboxylic acid?
The InChIKey is KLBKDLJYNIANBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-2-3(7)4-5(10-4)6(8)9/h2,4-5H,1H2,(H,8,9).
What are the key properties of 3-prop-2-enoyloxirane-2-carboxylic acid?
3-prop-2-enoyloxirane-2-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxirane-2-carboxylic acid is sourced from PubChem (CID 141051564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).