Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
Basic information
- CAS
70637-03-5- Standard SMILES
CCCC12COC(c3ccccc3)(OC1)OC2- InChIKey
PPVVLQQOTAKGFG-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
- IUPAC
- 1-phenyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 4-phenyl-1-propyl-3,5,8-trioxabicyclo[2.2.2]octane
- Molecular formula
- C14H18O3
- Molecular weight
- 0
Names & synonyms
70637-03-52,6,7-Trioxabicyclo(2.2.2)octane, 1-phenyl-4-propyl-Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediolDTXSID10220919RefChem:366997DTXCID901434101-PHENYL-4-PROPYL-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE4-phenyl-1-propyl-3,5,8-trioxabicyclo[2.2.2]octane4-propyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Database identifiers
- CAS
70637-03-5- PubChem CID
- 155392
- DTXSID
DTXSID10220919
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 246
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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