Basic information
- CAS
108051-40-7- Standard SMILES
COc1cc(/C=C/C(=O)c2cc(C(=O)O)c(O)cc2O)ccc1O- InChIKey
OASSDTYGNQBLPV-UHFFFAOYSA-N- Molecular formula
- C17H14O7
- Average molar mass
- 330.29 g/mol
- Monoisotopic mass
- 330.07395278
Names & identifiers
- Preferred name
- Benzoic acid, 2,4-dihydroxy-5-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-
- IUPAC
- 2,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]benzoic acid
- English name
- 2,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]benzoic acid
- Molecular formula
- C17H14O7
- Molecular weight
- 330.29
Names & synonyms
108051-40-7BENZOIC ACID, 2,4-DIHYDROXY-5-(3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)-RefChem:1078922BRN 56042162,4-Dihydroxy-5-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)benzoic acid2,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]benzoic acid2,4-DIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENOYL]BENZOIC ACIDBenzoic acid, 2,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-
Database identifiers
- CAS
108051-40-7- PubChem CID
- 6435751
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 630.133 · 630.133±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.49 · 1.490±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.82 · 2.820±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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