Basic information
- CAS
205534-89-0- Standard SMILES
CCOC(=O)c1cc(O)cc(O)c1.CCOC(=O)c1cc(O)cc(O)c1.O- InChIKey
RHCLZNHHTZOSCV-UHFFFAOYSA-N- Molecular formula
- C18H22O9
- Average molar mass
- 382.4 g/mol
- Monoisotopic mass
- 382.12638228
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate
- IUPAC
- bis(ethyl 3,5-dihydroxybenzoate);hydrate
Names & synonyms
BENZOIC ACID, 3,5-DIHYDROXY-, ETHYL ESTER, HEMIHYDRATERefChem:1079043Ethyl 3,5-dihydroxybenzoate hemihydrate205534-89-0alpha-Resorcylic acid, ethyl ester, hemihydrateethyl 3,5-dihydroxybenzoate;hydrate3,5-Dihydroxybenzoic acid ethyl ester hemihydrate3,5-dihydroxybenzoate hemihydrateDTXSID401355606Ethyl 3,5-dihydroxybenzoate hydrate (2:1)
Database identifiers
- CAS
205534-89-0、4142-98-7- PubChem CID
- 20097
- DTXSID
DTXSID401355606
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 170
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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