n-Octyl tetracontane

  • GreenMolBD CID : 2827
  • Molecular Formula : C48H98
  • Molecular Weight : 675.312
  • Exact Molecular Mass : 674.767
  • IUPAC Name : octatetracontane
  • InChI : InChI=1S/C48H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-48H2,1-2H3
  • InChI Key : CFBPOLLJQOANPF-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Acyclic alkane; Alkane; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
18.9708 0 0 0 48 45 0 0 22.373 1,186.50 855.764 0.569165

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-409.882936 0.01 -3.974 -11.07179 3.1235 7.098

4. Compound Reactivity

DLP nRFG nLMR
19 0 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 225.634 396.342 0.485614 Severe None None Degradable 2.26E-16 4.50E-8

6. Drug-Likeliness Test

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

7. Synonyms

Name
Octatetracontane
n-Octatetracontane
7098-26-2
AC1L3DVP
CTK2I0735
DTXSID80221211
Octatetracontane, analytical standard
ZINC86022739
AKOS015902654
LP002531
I14-19548
n-Octyl tetracontane

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
n-Octyl tetracontane
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
152042073AKos Consulting & SolutionsSource URLSource DetailAKOS015902654Source Record URL
329765947Sigma-AldrichSource URLSource Detail74892_SIALSource Record URL
349874250Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1392395Source Record URL
310145620Aurora Fine Chemicals LLCSource URLSource DetailA17.917.916Source Record URL
125332351ISpharmSource URLSource DetailI14-19548Source Record URL
162657940ChemTikSource URLSource DetailCTK2I0735Source Record URL
347660581LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN02124955Source Record URL
267201216ZINCSource URLSource DetailZINC86022739Source Record URL
104394162ABI ChemSource URLSource DetailAC1L3DVPSource Record URL
162252543Chembase.cnSource URLSource Detail158407Source Record URL
373718029AmbinterSource URLSource DetailAmb22361283Source Record URL
318505546CambridgeChemSource URLSource DetailCB50001Source Record URL