Summary

IMPPAT Phytochemical identifier: IMPHY005902

Phytochemical name: 3,4-Dimethyl-3,4-hexanediol

Synonymous chemical names:
3,4-dimethyl-hexan-3,4-diol

External chemical identifiers:
CID:223377, SureChEMBL:SCHEMBL2821815

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Chemical structure information

SMILES:
CCC(C(CC)(O)C)(O)C

InChI:
InChI=1S/C8H18O2/c1-5-7(3,9)8(4,10)6-2/h9-10H,5-6H2,1-4H3

InChIKey:
RJOVKNVJGPMWDT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC))O)C))O)C

Functional groups:
CO

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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: Fatty acids, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Fatty alcohols

NP-Likeness score: 0.298

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Chemical structure download