Basic information
- CAS
145514-06-3- Standard SMILES
CCC[C@@H](C)[C@H](O)[C@H](C)CO- InChIKey
XFGZFWSLZQSDBW-HLTSFMKQSA-N- Molecular formula
- C9H20O2
- Average molar mass
- 160.25 g/mol
- Monoisotopic mass
- 160.14632988
Names & identifiers
- Preferred name
- rel-(2R,3S,4R)-2,4-Dimethyl-1,3-heptanediol
- IUPAC
- (2R,3S,4R)-2,4-dimethylheptane-1,3-diol
Names & synonyms
rel-(2R,3S,4R)-2,4-Dimethyl-1,3-heptanediol145514-06-3RefChem:379115(2R,3S,4R)-2,4-dimethylheptane-1,3-diolDTXSID301261484
Database identifiers
- CAS
145514-06-3- PubChem CID
- 10103435
- DTXSID
DTXSID301261484- Nikkaji
- J518.949G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 93.6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…