Basic information
- CAS
20519-71-5- Standard SMILES
CC[C@H](C1CCC(=O)CC1)[C@@H](CC)C1CCC(=O)CC1- InChIKey
PDJCYKNESXITTF-HDICACEKSA-N- Molecular formula
- C18H30O2
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.2245802
Overview
RN given refers to (R*,S*)-isomer; structure in first source
Names & identifiers
- Preferred name
- Perhydrodiketohexestrol
- IUPAC
- 4-[(3R,4S)-4-(4-oxocyclohexyl)hexan-3-yl]cyclohexan-1-one
- English name
- perhydrodiketohexestrol
- Molecular formula
- C18H30O2
- Molecular weight
- 278.43
Names & synonyms
Perhydrodiketohexestrol20519-71-5DTXSID001745184,4'-(1,2-Diethyl-1,2-ethanediyl)bis(cyclohexanone)RefChem:171704DTXCID80970094-[(3R,4S)-4-(4-oxocyclohexyl)hexan-3-yl]cyclohexan-1-one4,4'-[(3R,4S)-Hexane-3,4-diyl]di(cyclohexan-1-one)Cyclohexanone, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-Cyclohexanone, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- (9CI)
Database identifiers
- CAS
20519-71-5- PubChem CID
- 3036655
- DTXSID
DTXSID00174518
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 81 °C · 81 °C(Solvent: Ligroine)
- Boiling point
- 402.78 · 402.780±18.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.989 · 0.989±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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