6,8,8-Trimethylpentacosan-7-one

  • GreenMolBD CID : 2834
  • Molecular Formula : C28H56O
  • Molecular Weight : 408.755
  • Exact Molecular Mass : 408.433
  • IUPAC Name : 6,8,8-trimethylpentacosan-7-one
  • InChI : InChI=1S/C28H56O/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(4,5)27(29)26(3)24-22-9-7-2/h26H,6-25H2,1-5H3
  • InChI Key : CWUPRNMBYZBOOL-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCC(C)(C)C(=O)C(C)CCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCC(C)(C)C(=O)C(C)CCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

1.2. Taxonomy Tree

1.3. Alternative Parent

Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Ketone; Organic oxide; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
10.0596 17.07 0 1 29 22 0 0 13.164 699.092 528.652 0.584694

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-265.220251 2.49 -4.677 -10.26288 0.90894 5.586

4. Compound Reactivity

DLP nRFG nLMR
7 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 Toxic 7.10473 21026.8 0.226595 Moderate None None Degradable 2.30E-8 0.0103545

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
6,8,8-trimethylpentacosan-7-one

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
6,8,8-Trimethylpentacosan-7-one
Ichnocarpus frutescens Stem 3

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