Orthopropionic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol

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Basic information

CAS: 70669-71-5
Standard SMILES: CCC12OCC(C(C)(C)C)(CO1)CO2
InChIKey: BETCWCIQIZIREC-UHFFFAOYSA-N
Molecular formula: C11H20O3
Average molar mass: 200.27 g/mol
Monoisotopic mass: 200.1412445

Names & identifiers

Preferred name: Orthopropionic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
IUPAC: 4-tert-butyl-1-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

Names & synonyms

1-Ethyl-4-tert-butylbicycloorthocarboxylateOrthopropionic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol2,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-1-ethyl-70669-71-5DTXSID70220955RefChem:367045DTXCID001434464-tert-butyl-1-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

Database identifiers

CAS: 70669-71-5
PubChem CID: 155398
DTXSID: DTXSID70220955

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 205

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