Basic information
- CAS
97720-39-3- Standard SMILES
CC(C)(C)C12COC(C3CCCCCC3)(OC1)OC2- InChIKey
NOUCUYRVVFUIOG-UHFFFAOYSA-N- Molecular formula
- C16H28O3
- Average molar mass
- 268.39 g/mol
- Monoisotopic mass
- 268.20384475
Names & identifiers
- Preferred name
- Cycloheptaneorthocarboxylic acid, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
- IUPAC
- 4-tert-butyl-1-cycloheptyl-2,6,7-trioxabicyclo[2.2.2]octane
Names & synonyms
1-Cycloheptyl-4-tert-butylbicycloorthocarboxylateCycloheptaneorthocarboxylic acid, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol97720-39-3DTXSID302432062,6,7-Trioxabicyclo(2.2.2)octane, 1-cycloheptyl-4-(1,1-dimethylethyl)-RefChem:335079DTXCID90165697SCHEMBL96674374-tert-butyl-1-cycloheptyl-2,6,7-trioxabicyclo[2.2.2]octane
Database identifiers
- CAS
97720-39-3- PubChem CID
- 175759
- DTXSID
DTXSID30243206
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 299
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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