IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
2,4-Dimethylheptane
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016308
Phytochemical name:
2,4-Dimethylheptane
Synonymous chemical names:
2,4-dimethyl heptane, 2,4-dimethylheptane
External chemical identifiers:
CID:16656
,
ChEBI:141558
,
SureChEMBL:SCHEMBL93159
,
MolPort-028-747-675
Chemical structure information
SMILES:
CCCC(CC(C)C)C
InChI:
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey:
AUKVIBNBLXQNIZ-UHFFFAOYSA-N
DeepSMILES:
CCCCCCC)C)))C
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Hydrocarbons
ClassyFire Class:
Saturated hydrocarbons
ClassyFire Subclass:
Alkanes
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Hydrocarbons
NP-Likeness score:
0.722
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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