Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000214

Phytochemical name: 2,6-Dimethyl-2,4,6-octatriene

Synonymous chemical names:
ocimene (allo), alloocimene, allo-ocimene, ocimene , (e, e)-allo-ocimene, allo-ocimene', allo-ocimene*, ocimene, (4e,6z)-allo-ocimene, allo-Ocimene, allo-ocimene 2, allo ocimene, Allo-ocimene

External chemical identifiers:
CID:CID_5368821, ChEMBL:CHEMBL2268552, ChEBI:CHEBI:141222, ZINC:ZINC000001599076, FDASRS:6TF53L340E, SureChEMBL:SCHEMBL58046, MolPort-002-507-459

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Chemical structure information

SMILES:
C/C=C(/C=C/C=C(C)C)\C

InChI:
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+

InChIKey:
GQVMHMFBVWSSPF-SOYUKNQTSA-N

DeepSMILES:
C/C=C/C=C/C=CC)C)))))\C

Functional groups:
C/C=C(C)/C=C/C=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Fatty acids, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Hydrocarbons

NP-Likeness score: 2.833

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT