Ethyl 4-Oxo-4H-pyran-3-carboxylic Acid Ester - CAS 1359858-91-5
Catalog: |
BB065600 |
Product Name: |
Ethyl 4-Oxo-4H-pyran-3-carboxylic Acid Ester |
CAS: |
1359858-91-5 |
Synonyms: |
Ethyl 4-oxo-4H-pyran-3-carboxylate; ethyl 4-oxopyran-3-carboxylate |
IUPAC Name: | ethyl 4-oxopyran-3-carboxylate |
Molecular Weight: | 168.15 |
Molecular Formula: | C8H8O4 |
Canonical SMILES: | CCOC(=O)C1=COC=CC1=O |
InChI: | InChI=1S/C8H8O4/c1-2-12-8(10)6-5-11-4-3-7(6)9/h3-5H,2H2,1H3 |
InChI Key: | BOJLXWSIMUEPCI-UHFFFAOYSA-N |
Complexity: | 262 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.04225873 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 52.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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