n-Nonadecanyl benzoate

  • GreenMolBD CID : 2825
  • Molecular Formula : C26H44O2
  • Molecular Weight : 388.636
  • Exact Molecular Mass : 388.334
  • IUPAC Name : nonadecyl benzoate
  • InChI : InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(27)25-22-19-18-20-23-25/h18-20,22-23H,2-17,21,24H2,1H3
  • InChI Key : UFFZSCVAOGUEKB-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

1.2. Taxonomy Tree

1.3. Alternative Parent

Benzoyl derivatives; Carboxylic acid esters; Organooxygen compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Benzoate ester; Benzoyl; Carboxylic acid ester; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
8.495 26.3 0 2 28 20 6 6 12.0887 629.294 463.561 0.617575

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-212.93644 1.87 -5.173 -9.95246 -0.39428 4.779

4. Compound Reactivity

DLP nRFG nLMR
7 1 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 21.6812 5093.15 1.52917 Moderate None None Degradable 1.82E-7 0.0104407

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No No Yes Yes Yes

7. Synonyms

Name
Nonadecane benzoate
UNII-D96K0VKM5I
103048-57-3
1-Nonadecanol, 1-benzoate
n-nonadecanylbenzoate
D96K0VKM5I
Benzoic acid, nonadecyl ester
DTXSID70145619
UFFZSCVAOGUEKB-UHFFFAOYSA-N
UNII-Y15I6XI14C component UFFZSCVAOGUEKB-UHFFFAOYSA-N
n-Nonadecanyl benzoate

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
n-Nonadecanyl benzoate
Ichnocarpus frutescens Stem 1

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL