IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
3,3-Dimethylpentane
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015311
Phytochemical name:
3,3-Dimethylpentane
Synonymous chemical names:
3,3-dimethylpentane
External chemical identifiers:
CID:11229
,
ChEMBL:CHEMBL3188231
,
ZINC:ZINC000001699535
,
FDASRS:R1RH0VBD2L
,
SureChEMBL:SCHEMBL57088
,
MolPort-002-501-967
Chemical structure information
SMILES:
CCC(CC)(C)C
InChI:
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
InChIKey:
AEXMKKGTQYQZCS-UHFFFAOYSA-N
DeepSMILES:
CCCCC))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:
0.164
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top