3. Computational chemical data
- Molecular Weight: 572.56542g/mol
- Molecular Formula: C10H18O3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.7
- Exact Mass: 573.01817195
- Monoisotopic Mass: 573.01817195
- Complexity: 1150
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 13
- Topological Polar Surface Area: 251
- Heavy Atom Count: 37
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
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