3-(Acetyloxy)-4,5-dimethoxybenzoic acid

HCID 227808

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Basic information

CAS: 5444-05-3
Standard SMILES: COc1cc(C(=O)O)cc(OC(C)=O)c1OC
InChIKey: MDKAXOLGQLHQIP-UHFFFAOYSA-N
Molecular formula: C11H12O6
Average molar mass: 240.21 g/mol
Monoisotopic mass: 240.0633881

Names & identifiers

Preferred name: 3-(Acetyloxy)-4,5-dimethoxybenzoic acid
IUPAC: 3-acetyloxy-4,5-dimethoxybenzoic acid

Names & synonyms

NSC198865444-05-33-(acetyloxy)-4,5-dimethoxybenzoic acidBenzoicacid, 3-(acetyloxy)-4,5-dimethoxy-SCHEMBL15673397DTXSID90281048NSC-19886AKOS004901657DS-010471

Database identifiers

CAS: 5444-05-3
PubChem CID: 227808
DTXSID: DTXSID90281048

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 82.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 290

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