Basic information
- CAS
4431-03-2- Standard SMILES
CC(C)=CCc1ccc(O)c(=O)cc1C(C)C- InChIKey
MNMNTZYOZZLKSV-UHFFFAOYSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
nootkatin has been reported in Juniperus thurifera, Cupressus torulosa, and other organisms with data available.
Names & identifiers
- Preferred name
- Nootkatin
- IUPAC
- 2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Names & synonyms
NootkatinNSC 43339NSC 4035272,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-DTXSID10196125RefChem:166522DTXCID20118616MNMNTZYOZZLKSV-UHFFFAOYSA-NNSC433394431-03-2MLS0026085352-hydroxy-5-(3-methylbut-2-en-1-yl)-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Show more names
CHEMBL1700891SCHEMBL13311346SCHEMBL29849216HMS3091E24NSC-43339NSC403527NSC-403527SMR001527282
Database identifiers
- CAS
4431-03-2- PubChem CID
- 238797
- DTXSID
DTXSID10196125- ChEMBL
CHEMBL1700891- Nikkaji
- J40.383K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 428
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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