Basic information
- CAS
67590-52-7- Standard SMILES
O=P12OCC(C3CCC3)(CO1)CO2- InChIKey
XCXJHPIRIILXRQ-UHFFFAOYSA-N- Molecular formula
- C8H13O4P
- Average molar mass
- 204.16 g/mol
- Monoisotopic mass
- 204.05514589
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-cyclobutyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)
- IUPAC
- 4-cyclobutyl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
Names & synonyms
BRN 22647881,3-Propanediol, 2-cyclobutyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)67590-52-74-Cyclobutyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-oneDTXSID902179082,6,7-Trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4-cyclobutyl-2-Cyclobutyl-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1)RefChem:219635DTXCID00140399SCHEMBL316347554-Cyclobutyl-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octan-1-one
Database identifiers
- CAS
67590-52-7- PubChem CID
- 3051633
- DTXSID
DTXSID90217908
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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