IMPPAT Phytochemical information: 
2-Dodecen-1-ylsuccinic anhydride

2-Dodecen-1-ylsuccinic anhydride
Summary

SMILES: CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChI: InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3/b11-10+
InChIKey: UYCICMIUKYEYEU-ZHACJKMWSA-N
DeepSMILES: CCCCCCCCC/C=C/CCCC=O)OC5=O
Scaffold Graph/Node/Bond level: O=C1CCC(=O)O1
Scaffold Graph/Node level: OC1CCC(O)O1
Scaffold Graph level: CC1CCC(C)C1
Functional groups: C/C=C/C; O=C1CCC(=O)O1
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
Synonymous chemical names:
(2-dodecen-1-yl succinic anhydride
External chemical identifiers:
CID:CID_5362708; ChEMBL:CHEMBL87310; FDASRS:S63TTA7G5P; SureChEMBL:SCHEMBL714069; MolPort-001-760-741
Chemical structure download


2-Dodecen-1-ylsuccinic anhydride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.38
Log P RDKit 4.16
Topological polar surface area (Å2) RDKit 43.37
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Dodecen-1-ylsuccinic anhydride
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.26


2-Dodecen-1-ylsuccinic anhydride
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.28
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No