IMPPAT Phytochemical information: 
Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
Summary

SMILES: CC(C(=O)OCC(C(OC(=O)C(C)C)(C)C)C)C
InChI: InChI=1S/C14H26O4/c1-9(2)12(15)17-8-11(5)14(6,7)18-13(16)10(3)4/h9-11H,8H2,1-7H3
InChIKey: QAFMMCJZBDBHIE-UHFFFAOYSA-N
DeepSMILES: CCC=O)OCCCOC=O)CC)C))))C)C))C)))))C
Functional groups: COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Dicarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
propanoic acid,2-methyl-,1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
External chemical identifiers:
CID:CID_91748043
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 258.36
Log P RDKit 2.8
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 14
Number of heavy atoms RDKit 18
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 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 8
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
Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
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 0.69
Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
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 -5.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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