Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017676

Phytochemical name: 2,2,7-Trimethyl-3-octyne

Synonymous chemical names:
2,2,7-trimethyl-3-octyne

External chemical identifiers:
CID:CID_41442, SureChEMBL:SCHEMBL6419752

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Chemical structure information

SMILES:
CC(CCC#CC(C)(C)C)C

InChI:
InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3

InChIKey:
SVPYGFZVGOGXPP-UHFFFAOYSA-N

DeepSMILES:
CCCCC#CCC)C)C))))))C

Functional groups:
CC#CC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Acetylenes

NP-Likeness score: 0.632

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Chemical structure download