Docosane

  • GreenMolBD CID : 83
  • Molecular Formula : C22H46
  • Molecular Weight : 310.61
  • Exact Molecular Mass : 310.36
  • IUPAC Name : docosane
  • InChI : InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
  • InChI Key : HOWGUJZVBDQJKV-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCC
  • 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
8.8282 0 0 0 22 19 0 0 10.3688 551.338 407.729 0.563375

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-193.064854 0 -4.192 -11.43594 3.05134 7.244

4. Compound Reactivity

DLP nRFG nLMR
15 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 20.627 17726.8 0.88748 Severe None None Degradable 1.23E-7 0.00506805

6. Drug-Likeliness Test

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

7. Synonyms

Name
DOCOSANE
n-Docosane
629-97-0
Dokosan
UNII-OW99Q363KO
Heneicosane, methyl-
OW99Q363KO
HOWGUJZVBDQJKV-UHFFFAOYSA-N
CH3-[CH2]20-CH3
MFCD00009348
Docosane, analytical standard
TWT
Normal-docosane
Docosane, n-
EINECS 211-121-5
C22H46
NSC 77139
Docosane, 99%
AC1L1ZJ0
Ambap629-97-0
ACMC-1B879
Docosane[StandardMaterialforGC]
DTXSID7047063
CHEBI:46050
CTK2F4080
HSDB 8352
MolPort-003-926-308
KS-000012AU
NSC77139
ZINC6920415
ANW-34499
LMFA11000569
NSC-77139
STL453762
AKOS015901007
RTR-021690
TRA0043346
AN-22072
CC-32661
LP001489
M751
DB-054364
TL8004352
TR-021690
D0962
FT-0625560
S0294
C-24774
I14-15676
ABD59C73-3CA6-4508-B950-18336DB59BE3
UNII-J3N6X3YK96 component HOWGUJZVBDQJKV-UHFFFAOYSA-N
InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Docosane
Abelmoschus esculentus (L.) Moench Pod 3
Abrus precatorius L. Seed 5
Anisomeles indica (L.) Kuntze. Leaf 3
Azadirachta indica A. juss. Fruit coat 63
Jasminum graniflorum Flower 2
Litchi chinensis Fruit 7
Rosa damascena Flower; Petal 4 , 6 , 9 , 11 , 12
Rumex vesicarius Leaf; Aerial 2 , 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
204363885TractusSource URLSource DetailRTR-021690Source Record URL
204938772TractusSource URLSource DetailTR-021690Source Record URL
252270682TractusSource URLSource DetailTRA0043346Source Record URL
347803473Alfa ChemistrySource URLSource Detail629-97-0Source Record URL
3135971ChemExper Chemical DirectorySource URLSource Detailjfu@@@DiUUUUUUjjjjjjj@@@Source Record URL
104328905ABI ChemSource URLSource DetailAC1L1ZJ0Source Record URL
164809529Finetech Industry LimitedSource URLSource DetailFT-0625560Source Record URL
162095634Chembase.cnSource URLSource Detail108416Source Record URL
24848154Sigma-AldrichSource URLSource Detail134457_ALDRICHSource Record URL
329756431Sigma-AldrichSource URLSource Detail43942_SIALSource Record URL
24867949Sigma-AldrichSource URLSource Detail442670_SUPELCOSource Record URL
354304066iChemical Technology USA IncSource URLSource DetailEBD2204681Source Record URL
310272366Glentham Life Sciences Ltd.Source URLSource DetailGL6499Source Record URL
318269240Chem-Space.com DatabaseSource URLSource DetailCSC000057166Source Record URL
346445709King ScientificSource URLSource DetailKS-000012AUSource Record URL
310110320Aurora Fine Chemicals LLCSource URLSource DetailA17.882.603Source Record URL
291301156Aurora Fine Chemicals LLCSource URLSource DetailK14.819.872Source Record URL
126676215ChemMolSource URLSource Detail49414864Source Record URL
241113156ChemMolSource URLSource Detail99122260Source Record URL
57327589NovoSeekSource URLSource Detail12405Source Record URL
56367758MP BiomedicalsSource URLSource Detail207281Source Record URL
355187106MuseChemSource URLSource DetailR069526Source Record URL
342433336Wubei-BiochemSource URLSource DetailWB015232SUSource Record URL
91689377MolPortSource URLSource DetailMolPort-003-926-308Source Record URL
49834214Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8004352Source Record URL
316395848abcr GmbHSource URLSource DetailAB116365Source Record URL
223676959AN PharmaTechSource URLSource DetailAN-22072Source Record URL
340508971LGC StandardsSource URLSource DetailDRE-C13057700Source Record URL
160802000AnwardSource URLSource DetailANW-34499Source Record URL
3609720961717 CheMall CorporationSource URLSource DetailBG07784304Source Record URL
346694108LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00194599Source Record URL
313005874Vitas-M LaboratorySource URLSource DetailSTL453762Source Record URL
196351323Angene ChemicalSource URLSource DetailAGN-PC-0CHUNNSource Record URL
252367915AHH Chemical co.,ltdSource URLSource DetailMT-11556Source Record URL
87567549TCI (Tokyo Chemical Industry)Source URLSource DetailD0962Source Record URL
87575818TCI (Tokyo Chemical Industry)Source URLSource DetailS0294Source Record URL
7890911SMIDSource URLSource DetailTWTSource Record URL
258214936ZINCSource URLSource DetailZINC6920415Source Record URL
347733811Yuhao ChemicalSource URLSource DetailLQ1274Source Record URL
162268762AchemicaSource URLSource DetailACMC-1B879Source Record URL
319545162Oakwood ProductsSource URLSource Detail099529Source Record URL
349191209Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0709355Source Record URL
321913949AcadechemSource URLSource DetailACDS-031303Source Record URL
162181089AK Scientific, Inc. (AKSCI)Source URLSource DetailM751Source Record URL
162631285ChemTikSource URLSource DetailCTK2F4080Source Record URL
202825695Debye Scientific Co., LtdSource URLSource DetailDB-054364Source Record URL
124759037ISpharmSource URLSource DetailI14-15676Source Record URL
152040426AKos Consulting & SolutionsSource URLSource DetailAKOS015901007Source Record URL