Basic information
- Standard SMILES
COc1ccc(C=CC(=O)O)cc1O- InChIKey
QURCVMIEKCOAJU-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 3-(3-Hydroxy-4-methoxyphenyl)prop-2-enoic acid
- IUPAC
- 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Names & synonyms
3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acidRefChem:10667063-(3-Hydroxy-4-methoxyphenyl)acrylic acidSpectrum_001059SpecPlus_000233HESPERETIN_met016Spectrum3_000887Spectrum4_000979KBioGR_001357KBioSS_0015393-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acidDivK1c_006329
Show more names
SCHEMBL2490423-hydroxy4-methoxycinnamic acidSCHEMBL29626935KBio1_001273KBio2_001539KBio2_004107KBio2_006675KBio3_001774
Database identifiers
- CAS
537-73-5- PubChem CID
- 92126
- DTXSID
DTXSID80862148- ChEBI
CHEBI:189424
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
Collision Cross Section129.74 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
17 records
Linked notes
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