Acrylic acid, 3-(2,3,4-trimethoxybenzoyl)-, (E)-
Basic information
- CAS
39901-44-5- Standard SMILES
COc1ccc(C(=O)/C=C/C(=O)O)c(OC)c1OC- InChIKey
RAALLIPYMQYGLP-FNORWQNLSA-N- Molecular formula
- C13H14O6
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.07903816
Names & identifiers
- Preferred name
- Acrylic acid, 3-(2,3,4-trimethoxybenzoyl)-, (E)-
- IUPAC
- (E)-4-oxo-4-(2,3,4-trimethoxyphenyl)but-2-enoic acid
Names & synonyms
Acrylic acid, 3-(2,3,4-trimethoxybenzoyl)-, (E)-39901-44-5RefChem:1076093(E)-3-(2,3,4-Trimethoxybenzoyl)acrylic acid(E)-4-(2,3,4-Trimethoxyphenyl)-4-oxo-2-butenoic acid2-Butenoic acid, 4-oxo-4-(2,3,4-trimethoxyphenyl)-(E)-4-(2,3,4-Trimethoxyphenyl)-4-oxo-2-butensaeure [German](E)-4-(2,3,4-Trimethoxyphenyl)-4-oxo-2-butensaeureCHEMBL1806617SCHEMBL11090913
Database identifiers
- CAS
39901-44-5- PubChem CID
- 6445693
- ChEMBL
CHEMBL1806617- Nikkaji
- J83.964G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 351
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Compound notes
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