Summary

IMPPAT Phytochemical identifier: IMPHY015306

Phytochemical name: 3,3,5-Trimethyl-1,5-heptadiene

Synonymous chemical names:
3,3,5-trimethyl-1, 5-heptadiene, 3,3,5-trimethyl-1,5-heptadiene, 3,3,5-trimethylhept-1,5-diene

External chemical identifiers:
CID:5365899, SureChEMBL:SCHEMBL11766519

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Chemical structure information

SMILES:
C/C=C(/CC(C=C)(C)C)C

InChI:
InChI=1S/C10H18/c1-6-9(3)8-10(4,5)7-2/h6-7H,2,8H2,1,3-5H3/b9-6+

InChIKey:
LYSNVLBVPTUPMT-RMKNXTFCSA-N

DeepSMILES:
C/C=C/CCC=C))C)C)))C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.755

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Chemical structure download