IMPPAT Phytochemical information: 
(E)-4,8-Dimethyl-1,3,7-nonatriene
(E)-4,8-Dimethyl-1,3,7-nonatriene
Summary

SMILES: C=C/C=C(/CCC=C(C)C)\C
InChI: InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+
InChIKey: LUKZREJJLWEWQM-YRNVUSSQSA-N
DeepSMILES: C=C/C=C/CCC=CC)C)))))\C
Functional groups: C=C/C=C(/C)C; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Fatty acids|Terpenoids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
4,8-dimethyl-1,3,7-nonatriene, 4,8 dimethylnona-1,3,7-triene, 4,8-dimethyl-1,3,7nonatriene, (3e)-4,8-dimethylnona-1,3,7-triene, (e)-4,8 dimethyl-1,3,7-nonatriene, e-48-dimethyl-137-nonatriene, e-4,8-dimethyl-1,3,7-nonatriene, (E)-4,8-Dimethyl-1,3,7-nonatriene, (e)-4,8-dimethyl-1,3,7-nonatriene
External chemical identifiers:
CID:CID_6427110; ChEBI:CHEBI:60158; ZINC:ZINC000055169533; SureChEMBL:SCHEMBL2146239
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(E)-4,8-Dimethyl-1,3,7-nonatriene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.27
Log P RDKit 3.87
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.45
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
(E)-4,8-Dimethyl-1,3,7-nonatriene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42
(E)-4,8-Dimethyl-1,3,7-nonatriene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.98
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No