IMPPAT Phytochemical information: 
2-Methyl-6-methylene-2,7-octadienal

2-Methyl-6-methylene-2,7-octadienal
Summary

SMILES: C=CC(=C)CC/C=C(/C=O)\C
InChI: InChI=1S/C10H14O/c1-4-9(2)6-5-7-10(3)8-11/h4,7-8H,1-2,5-6H2,3H3/b10-7+
InChIKey: NDYNCPVWWPJJKN-JXMROGBWSA-N
DeepSMILES: C=CC=C)CC/C=C/C=O))\C
Functional groups: C=CC(=C)C; C/C=C(\C)C=O
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: Fatty aldehydes
Synonymous chemical names:
2-methyl-6-methylene-2,7-octadienal
External chemical identifiers:
CID:CID_14400165
Chemical structure download


2-Methyl-6-methylene-2,7-octadienal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.22
Log P RDKit 2.65
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 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
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 7
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.3
Number of rotatable bonds RDKit 5
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-Methyl-6-methylene-2,7-octadienal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.33431


2-Methyl-6-methylene-2,7-octadienal
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 -5.11
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
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