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

HCID 175753

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Basic information

CAS: 97720-33-7
Standard SMILES: CC(C)C12COC(C3CC3)(OC1)OC2
InChIKey: NSQYQJLAOMSYPG-UHFFFAOYSA-N
Molecular formula: C11H18O3
Average molar mass: 198.26 g/mol
Monoisotopic mass: 198.12559443

Names & identifiers

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

Names & synonyms

1-Cyclopropyl-4-isopropylbicycloorthocarboxylateCyclopropaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol97720-33-7DTXSID902432022,6,7-Trioxabicyclo(2.2.2)octane, 1-cyclopropyl-4-(1-methylethyl)-RefChem:336296DTXCID50165693SCHEMBL102076361-Cyclopropyl-4-(propan-2-yl)-2,6,7-trioxabicyclo[2.2.2]octane

Database identifiers

CAS: 97720-33-7
PubChem CID: 175753
DTXSID: DTXSID90243202

Properties

Computed structural properties

XLogP: 1.6
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: 220

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