Eicosane

  • GreenMolBD CID : 80
  • Molecular Formula : C20H42
  • Molecular Weight : 282.556
  • Exact Molecular Mass : 282.329
  • IUPAC Name : icosane
  • InChI : InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
  • InChI Key : CBFCDTFDPHXCNY-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCC
  • 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
8.048 0 0 0 20 17 0 0 9.4454 502.48 373.265 0.562323

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-175.863143 0 -4.188 -11.43547 3.06018 7.248

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 16.5702 22932.4 0.897698 Severe None None Degradable 5.57E-7 0.0119734

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
EICOSANE
n-Eicosane
Icosane
112-95-8
UNII-3AYA9KEC48
CCRIS 663
Nonadecane, methyl-
EINECS 204-018-1
NSC 62789
3AYA9KEC48
AI3-28404
MFCD00009344
SBB060078
Eicosane, analytical standard
octyldodecane
n-icosane
Icosane #
C20H42
Eicosane, 99%
AC1L1QJG
EC 204-018-1
NCIOpen2_003284
DIDECYL, 97%
n-Eicosane, 99% 25g
KSC175M6D
Eicosane[StandardMaterialforGC]
QSPL 044
QSPL 050
QSPL 140
DTXSID1025227
CHEBI:43619
CTK0H5661
HSDB 8350
CBFCDTFDPHXCNY-UHFFFAOYSA-N
MolPort-003-928-001
NSC62789
6586AF
ANW-42121
LMFA11000571
LS-561
NSC-62789
ZINC15638542
AKOS015843175
MCULE-4659194332
RTX-011203
TRA0011927
KS-000012M3
AN-22725
CC-32674
LP008745
DB-041142
E0003
FT-0631649
S0292
ST51046322
C-24777
J-002883
I14-17893
C4A12DC5-1A2F-4399-88BF-8A6222A7DF7E
UNII-J3N6X3YK96 component CBFCDTFDPHXCNY-UHFFFAOYSA-N
UNII-33822S0M40 component CBFCDTFDPHXCNY-UHFFFAOYSA-N
860208-83-9
InChI=1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Eicosane
Abelmoschus esculentus (L.) Moench Pod 3
Abrus precatorius L. Seed 5
Andrographis paniculata Aerial 20
Azadirachta indica A. juss. Fruit coat 63
Colocasia esculenta Linn. Cormel 5
Coriandrum sativum Linn. Fruit 19
Croton tiglium L.  Stem 6
Cucurbita maxima Duchesne Fruit; Leaf 1
Leea indica Leaf 2
Leucas aspera Leaf 2
Litchi chinensis Fruit 7
Mangifera indica Fruit Pulp 6
Rosa damascena Petal; Flower 1 , 6 , 9 , 12 , 13
Rumex vesicarius Fruit; 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
312636816BiocoreSource URLSource DetailBIE138435Source Record URL
252496730AK Scientific, Inc. (AKSCI)Source URLSource Detail6586AFSource Record URL
3138581ChemExper Chemical DirectorySource URLSource Detailjby@@@DiUUUUUZjjjjjh@@Source Record URL
24853117Sigma-AldrichSource URLSource Detail219274_ALDRICHSource Record URL
24867952Sigma-AldrichSource URLSource Detail442673_SUPELCOSource Record URL
329756551Sigma-AldrichSource URLSource Detail44818_SIALSource Record URL
342433314Wubei-BiochemSource URLSource DetailWB056324SUSource Record URL
87569326TCI (Tokyo Chemical Industry)Source URLSource DetailE0003Source Record URL
87575816TCI (Tokyo Chemical Industry)Source URLSource DetailS0292Source Record URL
340508996LGC StandardsSource URLSource DetailDRE-C13112700Source Record URL
321913380AcadechemSource URLSource DetailACDS-030412Source Record URL
125330773ISpharmSource URLSource DetailI14-17893Source Record URL
318269250Chem-Space.com DatabaseSource URLSource DetailCSC000057180Source Record URL
143434466TimTecSource URLSource DetailSBB060078Source Record URL
143804164TimTecSource URLSource DetailST51046322Source Record URL
319545246Oakwood ProductsSource URLSource Detail099658Source Record URL
57324861NovoSeekSource URLSource Detail8222Source Record URL
347241359LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01307218Source Record URL
195018332Angene ChemicalSource URLSource DetailAGN-PC-0BNGSXSource Record URL
126676854ChemMolSource URLSource Detail49415503Source Record URL
223655047AN PharmaTechSource URLSource DetailAN-22725Source Record URL
316395863abcr GmbHSource URLSource DetailAB116396Source Record URL
254763749Boc SciencesSource URLSource Detail112-95-8Source Record URL
354315448iChemical Technology USA IncSource URLSource DetailEBD3039719Source Record URL
329733323VladaChemSource URLSource DetailVL142189Source Record URL
151982594AKos Consulting & SolutionsSource URLSource DetailAKOS015843175Source Record URL
313048607MolepediaSource URLSource DetailM10003949PSource Record URL
348567554Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0085705Source Record URL
204363873TractusSource URLSource DetailRTX-011203Source Record URL
252270685TractusSource URLSource DetailTRA0011927Source Record URL
332857781BiosynthSource URLSource DetailJ-002883Source Record URL
51074128MP BiomedicalsSource URLSource Detail215128Source Record URL
346448225King ScientificSource URLSource DetailKS-000012M3Source Record URL
163802803King ScientificSource URLSource DetailKSC175M6DSource Record URL
164815443Finetech Industry LimitedSource URLSource DetailFT-0631649Source Record URL
355163827MuseChemSource URLSource DetailR056468Source Record URL
162096472Chembase.cnSource URLSource Detail110466Source Record URL
3608870571717 CheMall CorporationSource URLSource DetailBG07699724Source Record URL
259405252ZINCSource URLSource DetailZINC15638542Source Record URL
163304435ChemTikSource URLSource DetailCTK0H5661Source Record URL
252368018AHH Chemical co.,ltdSource URLSource DetailMT-11659Source Record URL
310277672Glentham Life Sciences Ltd.Source URLSource DetailGK8506Source Record URL
7888631SMIDSource URLSource DetailLFASource Record URL
253217061MculeSource URLSource DetailMCULE-4659194332Source Record URL
104317257ABI ChemSource URLSource DetailAC1L1QJGSource Record URL
160809621AnwardSource URLSource DetailANW-42121Source Record URL
91691053MolPortSource URLSource DetailMolPort-003-928-001Source Record URL
202556851Debye Scientific Co., LtdSource URLSource DetailDB-041142Source Record URL
315445719Phion LtdSource URLSource Detail68840995Source Record URL