Summary

IMPPAT Phytochemical identifier: IMPHY017303

Phytochemical name: 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol

Synonymous chemical names:
3-hydroxy-7,8-dihydro-β-ionol

External chemical identifiers:
CID:519379

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Chemical structure information

SMILES:
OC1C=C(C)C(C(C1)(C)C)C#CC(O)C

InChI:
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3

InChIKey:
GGHORLDEHPNAFJ-UHFFFAOYSA-N

DeepSMILES:
OCC=CC)CCC6)C)C))C#CCO)C

Functional groups:
CC#CC, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids, Monoterpenoids

NP Classifier Class: Apocarotenoids(ε-), Carane monoterpenoids, Megastigmanes

NP-Likeness score: 2.074

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Chemical structure download