Nookatone

HCID 20797
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Basic information

CAS
4674-50-4
Standard SMILES
C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
InChIKey
WTOYNNBCKUYIKC-UHFFFAOYSA-N
Molecular formula
C15H22O
Average molar mass
218.33 g/mol
Monoisotopic mass
218.16706532

Overview

Nookatone is a sesquiterpenoid.

Names & identifiers

Preferred name
Nookatone
IUPAC
4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
English name
nootkatone
Molecular formula
C15H22O
Molecular weight
218.33

Names & synonyms

Nookatone4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-oneRefChem:109256591416-23-82(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-Nootkatane(+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-oneSCHEMBL309679orb1222238DTXSID90859882CHEBI:172457
Show more names
28834-25-56-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-oneLS-14435DB-051400DS-016226NS000130484,4a,5,6,7,8-hexahydro-6-isopropenyl-4,4a-dimethyl-2(3h)-naphthalone4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Database identifiers

CAS
4674-50-4、91416-23-8
PubChem CID
20797
DTXSID
DTXSID90859882
ChEBI
CHEBI:172457
Nikkaji
J53.411K

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
16

Experimental & physicochemical properties

Melting Point36 °C
Physical DescriptionSolid

Physicochemical properties

Boiling point
318.6 · 318.6±42.0 °C(Predicted)
Density
0.96 · 0.96±0.1 g/cm3(Predicted)
LogP
3.765 · 3.765 (est)

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Suppliers1 total

湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]

Additional notes

DefinitionChEBI: Nookatone is a sesquiterpenoid.

Related reactions

1 records
New reaction record

Compound notes

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