Basic information
- CAS
88606-81-9- Standard SMILES
CC(=O)O.CC(=O)O.Cc1cc(C#CCO)c(C#CCO)cc1C- InChIKey
UFGWOZBUIDWNLO-UHFFFAOYSA-N- Molecular formula
- C18H22O6
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.14163842
Names & identifiers
- Preferred name
- Acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
- IUPAC
- acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
Names & synonyms
88606-81-9DTXSID50749134Acetic acid--3,3'-(4,5-dimethyl-1,2-phenylene)di(prop-2-yn-1-ol) (2/1)
Database identifiers
- CAS
88606-81-9- PubChem CID
- 71319085
- DTXSID
DTXSID50749134
Properties
Computed structural properties
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 341
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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