Cyclobutaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol

HCID 175754

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Basic information

CAS: 97720-34-8
Standard SMILES: CC(C)C12COC(C3CCC3)(OC1)OC2
InChIKey: HCTYKFGFWPXGJT-UHFFFAOYSA-N
Molecular formula: C12H20O3
Average molar mass: 212.28 g/mol
Monoisotopic mass: 212.1412445

Names & identifiers

Preferred name: Cyclobutaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
IUPAC: 1-cyclobutyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

Names & synonyms

1-Cyclobutyl-4-isopropylbicycloorthocarboxylateCyclobutaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol97720-34-8DTXSID502432032,6,7-Trioxabicyclo(2.2.2)octane, 1-cyclobutyl-4-(1-methylethyl)-RefChem:334944DTXCID101656941-Cyclobutyl-4-(propan-2-yl)-2,6,7-trioxabicyclo[2.2.2]octane

Database identifiers

CAS: 97720-34-8
PubChem CID: 175754
DTXSID: DTXSID50243203

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: 15
Formal charge: 0
Complexity: 233

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