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

HCID 175756

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Basic information

CAS: 97720-36-0
Standard SMILES: CC(C)C12COC(C3CCCCC3)(OC1)OC2
InChIKey: XCIOJVMHHFNVEJ-UHFFFAOYSA-N
Molecular formula: C14H24O3
Average molar mass: 240.34 g/mol
Monoisotopic mass: 240.17254462

Names & identifiers

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

Names & synonyms

1-Cyclohexyl-4-isopropylbicycloorthocarboxylate2,6,7-Trioxabicyclo(2.2.2)octane, 1-cyclohexyl-4-(1-methylethyl)-97720-36-0Cyclohexaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediolRefChem:335395DTXSID309136941-Cyclohexyl-4-(propan-2-yl)-2,6,7-trioxabicyclo[2.2.2]octane

Database identifiers

CAS: 97720-36-0
PubChem CID: 175756
DTXSID: DTXSID30913694

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 257

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