Tetratriacontadiene

  • GreenMolBD CID : 2824
  • Molecular Formula : C34H66
  • Molecular Weight : 474.902
  • Exact Molecular Mass : 474.516
  • IUPAC Name : tetratriaconta-1,3-diene
  • InChI : InChI=1S/C34H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8-34H2,2H3
  • InChI Key : XYSMENWZUPTRBA-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC=C
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C=C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.

1.2. Taxonomy Tree

1.3. Alternative Parent

Unsaturated aliphatic hydrocarbons;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Alkadiene; Unsaturated aliphatic hydrocarbon; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
13.0614 0 0 0 34 30 0 0 15.8904 832.685 611.667 0.570326

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-225.063861 0.28 -4.482 -9.23134 0.26828 4.75

4. Compound Reactivity

DLP nRFG nLMR
15 0 1

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 27.3765 4020.31 0.222362 Severe None None Degradable 2.77E-12 3.35E-5

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
Tetratriacontadiene
80961-14-4
Tetratriaconta-1,3-diene
CTK3E4932
DTXSID10840232

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Tetratriacontadiene
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
162722137ChemTikSource URLSource DetailCTK3E4932Source Record URL