α-thujone

Compound Structure:

Synonyms:

(+)-alpha-thujone ;(1R,4S,5S)-thujan-3-one;(-)-Thujone d-Isothujone; cis-Thujone

Compound ID:

NMPC-1637

PubChem ID:

Molecular Formula:

C10H16O

Canonical SMILES:

CC1C2CC2(CC1=O)C(C)C

InChIKey:

USMNOWBWPHYOEA-OYNCUSHFSA-N

About the compound:

Properties:

Computed Properties

Property Name	Property Value
Molecular Weight	152.23 g/mol
XLogP3-AA	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	152.120115130 g/mol
Monoisotopic Mass	152.120115130 g/mol
Topological Polar Surface Area	17.1Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source:PubChem

Source Species:

Araucaria cunninghamii

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