Xylaric acid
Basic information
- CAS
10158-64-2- Standard SMILES
O=C(O)Cc1coccc1=O- InChIKey
OIYFAQRHWMVENL-UHFFFAOYSA-N- Molecular formula
- C7H6O4
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.02660867
Overview
Xylaric acid has been reported in Xylaria grammica and Xylaria with data available.
Names & identifiers
- Preferred name
- Xylaric acid
- IUPAC
- 2-(4-oxopyran-3-yl)acetic acid
Names & synonyms
Xylaric acid10158-64-22-(4-oxopyran-3-yl)acetic acidRefChem:1101093DTXCID7066518DTXSID301440274-oxo-4h-pyran-3-acetic acidgamma-pyrone-3-acetic acidSCHEMBL3657249OIYFAQRHWMVENL-UHFFFAOYSA-(4-Oxo-4H-pyran-3-yl)-acetic acidInChI=1/C7H6O4/c8-6-1-2-11-4-5(6)3-7(9)10/h1-2,4H,3H2,(H,9,10)
Database identifiers
- CAS
10158-64-2- PubChem CID
- 3084064
- Nikkaji
- J668.235I
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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Related reactions
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Compound notes
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