5,5-Dimethyl-3-(octylamino)cyclohex-2-en-1-one
Basic information
- CAS
89129-58-8- Standard SMILES
CCCCCCCCNC1=CC(=O)CC(C)(C)C1- InChIKey
MPTYCSJLYZKNAL-UHFFFAOYSA-N- Molecular formula
- C16H29NO
- Average molar mass
- 251.41 g/mol
- Monoisotopic mass
- 251.22491455
Names & identifiers
- Preferred name
- 5,5-Dimethyl-3-(octylamino)cyclohex-2-en-1-one
- IUPAC
- 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one
Names & synonyms
5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one89129-58-8DTXSID90392562RefChem:298380DTXCID40343423MLS000779840SMR0004200315,5-Dimethyl-3-octylamino-cyclohex-2-enoneCHEMBL3214554BDBM56754cid_3448281HMS2809P11
Show more names
STL357441AKOS0036526905,5-dimethyl-3-(octylamino)cyclohex-2-enone5,5-dimethyl-3-(octylamino)-1-cyclohex-2-enone
Database identifiers
- CAS
89129-58-8- PubChem CID
- 3448281
- DTXSID
DTXSID90392562- ChEMBL
CHEMBL3214554- Nikkaji
- J2.296.692H
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 291
Experimental & physicochemical properties
Solubility12.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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