Basic information
- CAS
97720-35-9- Standard SMILES
CC(C)C12COC(C3CCCC3)(OC1)OC2- InChIKey
SEGPUWHDYYKOHF-UHFFFAOYSA-N- Molecular formula
- C13H22O3
- Average molar mass
- 226.31 g/mol
- Monoisotopic mass
- 226.15689456
Names & identifiers
- Preferred name
- Cyclopentaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
- IUPAC
- 1-cyclopentyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Names & synonyms
1-Cyclopentyl-4-isopropylbicycloorthocarboxylate2,6,7-Trioxabicyclo(2.2.2)octane, 1-cyclopentyl-4-(1-methylethyl)-97720-35-9Cyclopentaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediolRefChem:335996DTXSID909136951-cyclopentyl-4-(propan-2-yl)-2,6,7-trioxabicyclo[2.2.2]octane
Database identifiers
- CAS
97720-35-9- PubChem CID
- 175755
- DTXSID
DTXSID90913695
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 244
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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