IMPPAT Phytochemical information: 
2,5,9-Trimethyl-4,9-decadienal

2,5,9-Trimethyl-4,9-decadienal
Summary

SMILES: O=CC(C/C=C(/CCCC(=C)C)\C)C
InChI: InChI=1S/C13H22O/c1-11(2)6-5-7-12(3)8-9-13(4)10-14/h8,10,13H,1,5-7,9H2,2-4H3/b12-8+
InChIKey: MINJGYRWHNAENM-XYOKQWHBSA-N
DeepSMILES: O=CCC/C=C/CCCC=C)C)))))\C))))C
Functional groups: CC=O; C/C=C(/C)C; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
e-trimenal, (e)-trimenal
External chemical identifiers:
CID:CID_6438313; SureChEMBL:SCHEMBL2737163
Chemical structure download


2,5,9-Trimethyl-4,9-decadienal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 194.32
Log P RDKit 3.9
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 7
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


2,5,9-Trimethyl-4,9-decadienal
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 0
Ghose rule RDKit Passed
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 0.44


2,5,9-Trimethyl-4,9-decadienal
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 High
Log Kp (Skin permeation, cm/s) SwissADME -4.39
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