2-Methyl-dodecane

  • GreenMolBD CID : 4592
  • Molecular Formula : C13H28
  • Molecular Weight : 184.367
  • Exact Molecular Mass : 184.219
  • IUPAC Name : 2-methyldodecane
  • InChI : InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3
  • InChI Key : HGEMCUOAMCILCP-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCC(C)C
  • Isomeric SMILES : CCCCCCCCCCC(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
5.1732 0 0 0 13 9 0 0 6.2065 331.475 253.986 0.556201

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-115.826604 0.01 -4.135 -11.40546 3.1349 7.27

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)
Non-Carcinogen Non-Mutagen Non-Toxic 3.48476 151350 0.621116 Severe None None Degradable 7.08E-5 0.486808

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-METHYLDODECANE
Dodecane, 2-methyl-
11-Methyldodecane
1560-97-0
Alkanes, C12-14-iso-
68551-19-9
C12-14 Isoparaffin
UNII-WP37Z9V66A
UNII-A6360WD7Y3
2-methyl dodecane
Undecane,dimethyl-
2-Methyl-Dodecane
EINECS 271-369-5
Undecane, dimethyl-
C12-14-iso-Alkanes
EC 271-369-5
AC1L25JB
WP37Z9V66A
CTK0I2685
HGEMCUOAMCILCP-UHFFFAOYSA-N
A6360WD7Y3
ZINC2528314
AKOS006274877
KB-25109
LP005109
FT-0691799
C-46902

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methyl-dodecane
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
355096861MuseChemSource URLSource DetailM046988Source Record URL
162478165ChemTikSource URLSource DetailCTK0I2685Source Record URL
104336692ABI ChemSource URLSource DetailAC1L25JBSource Record URL
252333179AHH Chemical co.,ltdSource URLSource DetailMT-35061Source Record URL
3604773151717 CheMall CorporationSource URLSource DetailBG07318603Source Record URL
349681790Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1199934Source Record URL
354320798iChemical Technology USA IncSource URLSource DetailEBD3063164Source Record URL
241036728ChemMolSource URLSource Detail99045832Source Record URL
256539187ZINCSource URLSource DetailZINC2528314Source Record URL
132557504AKos Consulting & SolutionsSource URLSource DetailAKOS006274877Source Record URL
342432735Wubei-BiochemSource URLSource DetailWB045760SUSource Record URL
300430432Aurora Fine Chemicals LLCSource URLSource DetailA24.098.172Source Record URL
57328928NovoSeekSource URLSource Detail15270Source Record URL
162132683Nanjing KaimuboSource URLSource DetailKB-25109Source Record URL
373617239AmbinterSource URLSource DetailAmb22228876Source Record URL
164844679Finetech Industry LimitedSource URLSource DetailFT-0691799Source Record URL
318278893Chem-Space.com DatabaseSource URLSource DetailCSC000074509Source Record URL