2,3,7-Trimethyldecane

  • GreenMolBD CID : 4591
  • Molecular Formula : C13H28
  • Molecular Weight : 184.367
  • Exact Molecular Mass : 184.219
  • IUPAC Name : 2,3,7-trimethyldecane
  • InChI : InChI=1S/C13H28/c1-6-8-12(4)9-7-10-13(5)11(2)3/h11-13H,6-10H2,1-5H3
  • InChI Key : HTTBAQLJKLJCSR-UHFFFAOYSA-N
  • Canonical SMILES : CCCC(C)CCCC(C)C(C)C
  • Isomeric SMILES : CCCC(C)CCCC(C)C(C)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Branched alkane; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
4.885 0 0 0 13 7 0 0 6.1925 331.475 256.676 0.556201

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-114.942843 0.04 -4 -11.16707 3.16608 7.167

4. Compound Reactivity

DLP nRFG nLMR
12 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)
Carcinogen Non-Mutagen Toxic 5.24634 174825 0.428753 Moderate Weak None Degradable 0.000142721 0.878

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
2,3,7-Trimethyldecane
Decane, 2,3,7-trimethyl-
62238-13-5
AC1LBKDC
2,3,7-Trimethyldecane #
CTK1I9313
DTXSID50336927
HTTBAQLJKLJCSR-UHFFFAOYSA-N
DECANE,2,3,7-TRIMETHYL-
LMFA11000676
LP098474

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,3,7-Trimethyldecane
Echinochloa cruss-galli Root 4

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
241112058ChemMolSource URLSource Detail99121162Source Record URL
109799188ABI ChemSource URLSource DetailAC1LBKDCSource Record URL
162566519ChemTikSource URLSource DetailCTK1I9313Source Record URL
3604773401717 CheMall CorporationSource URLSource DetailBG07318628Source Record URL