Basic information
- CAS
329685-54-3- Standard SMILES
O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1- InChIKey
CCHKZGVRIOKSEE-ZZXKWVIFSA-N- Molecular formula
- C17H16O6
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.09468823
Overview
Caffeic acid 3,4-Dihydroxyphenethyl ester has been reported in Teucrium polium with data available.
Names & identifiers
- Preferred name
- Caffeic Acid 3,4-Dihydroxyphenethyl Ester
- IUPAC
- 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Names & synonyms
Caffeic acid 3,4-Dihydroxyphenethyl ester2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:917844TeucrolCHEMBL10885839'-Decarboxyrosmarinic acidSCHEMBL122466933-(3,4-Dihydroxy-phenyl)-acrylic acid 2-(3,4-dihydroxy-phenyl)-ethyl esterCCHKZGVRIOKSEE-ZZXKWVIFSA-NDTXSID801155400BDBM502769152-(3,4-dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Show more names
3,4-Dihydroxy-beta-phenylethyl caffeate329685-54-3caffeic acid 3,4-dihydroxy-phenethyl ester2-(3,4-dihydroxyphenyl)ethyl trans-caffeoate2-(3,4-dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate2-(3,4-Dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)-2-propenoate2-propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2E)-InChI=1/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3
Database identifiers
- CAS
329685-54-3- PubChem CID
- 637829
- DTXSID
DTXSID801155400- ChEMBL
CHEMBL1088583
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 410
Related reactions
2 records
Compound notes
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