IMPPAT Phytochemical information: 
Oxalic acid, 2-ethylhexyl tetradecyl ester

Oxalic acid, 2-ethylhexyl tetradecyl ester
Summary

SMILES: CCCCCCCCCCCCCCOC(=O)C(=O)OCC(CCCC)CC
InChI: InChI=1S/C24H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-27-23(25)24(26)28-21-22(6-3)19-8-5-2/h22H,4-21H2,1-3H3
InChIKey: OFUPYZIDSXDVJY-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCOC=O)C=O)OCCCCCC))))CC
Functional groups: COC(=O)C(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohol esters
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
oxalic acid, 2-ethylhexyl tetradecyl ester
External chemical identifiers:
CID:CID_6420793; SureChEMBL:SCHEMBL12543376
Chemical structure download


Oxalic acid, 2-ethylhexyl tetradecyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 398.63
Log P RDKit 6.99
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 22
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


Oxalic acid, 2-ethylhexyl tetradecyl ester
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.13


Oxalic acid, 2-ethylhexyl tetradecyl ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.49
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No