Basic information
- CAS
125257-74-1- Standard SMILES
CC(=O)C=C(C)C1(O)CC(=O)CCCC1(C)C- InChIKey
BUHWWICPKIKVBG-UHFFFAOYSA-N- Molecular formula
- C14H22O3
- Average molar mass
- 238.32 g/mol
- Monoisotopic mass
- 238.15689456
Names & identifiers
- Preferred name
- 3-Hydroxy-4,4-dimethyl-3-(1-methyl-3-oxobut-1-enyl)cycloheptanone
- IUPAC
- 3-hydroxy-4,4-dimethyl-3-(4-oxopent-2-en-2-yl)cycloheptan-1-one
- English name
- 3-Hydroxy-4,4-dimethyl-3-(1-methyl-3-oxobut-1-enyl)cycloheptanone
- Molecular formula
- C14H22O3
- Molecular weight
- 238.32
Names & synonyms
125257-74-13-Hydroxy-4,4-dimethyl-3-(1-methyl-3-oxobut-1-enyl)cycloheptanoneDTXSID60341603RefChem:279843DTXCID402926843-hydroxy-4,4-dimethyl-3-(4-oxopent-2-en-2-yl)cycloheptan-1-oneCycloheptanone, 3-hydroxy-4,4-dimethyl-3-[(1E)-1-methyl-3-oxo-1-buten-1-yl]-
Database identifiers
- CAS
125257-74-1- PubChem CID
- 574347
- DTXSID
DTXSID60341603
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Boiling point
- 130 °C · 130 °C(Press: 0.02 Torr)
- Density
- 1.042 · 1.042±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.581 · 13.581±0.40(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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