Standard Compound Records

Database Entry: cq_19148

2D-Structure

3D-Structure

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Basic Information

Name:heneicosane
Synonyms:heneicosane;n-heneicosane
Molecular Weight:296.57406
Formula:C21H44
CAS:
Isomeric SMILES:[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):9.98 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7935|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2652264,63,43,44212129.6N_AN_AN_A
2C2632161,65,39,40191929.6N_AN_AN_A
3C2642162,65,41,42201929.6N_AN_AN_A
4C2612059,63,35,36171729.6N_AN_AN_A
5C2622060,64,37,38181729.6N_AN_AN_A
6C2591957,61,31,32151529.6N_AN_AN_A
7C2601958,62,33,34161529.6N_AN_AN_A
8C2571855,59,27,28131329.6N_AN_AN_A
9C2581856,60,29,30141329.6N_AN_AN_A
10C2551753,57,23,24111129.6N_AN_AN_A
11C2561754,58,25,26121129.6N_AN_AN_A
12C2531651,55,19,209929.6N_AN_AN_A
13C2541652,56,21,2210929.6N_AN_AN_A
14C2511549,53,15,167729.3N_AN_AN_A
15C2521550,54,17,188729.3N_AN_AN_A
16C2501448,52,13,146531.8N_AN_AN_A
17C2491447,51,11,125531.8N_AN_AN_A
18C2471345,49,7,83322.7N_AN_AN_A
19C2481346,50,9,104322.7N_AN_AN_A
20C1451247,1,2,31114.1N_AN_AN_A
21C1461248,4,5,62114.1N_AN_AN_A
22H431165N_AN_A1.26N_AN_AN_A
23H441165N_AN_A1.26N_AN_AN_A
24H391063N_AN_A1.26N_AN_AN_A
25H401063N_AN_A1.26N_AN_AN_A
26H411064N_AN_A1.26N_AN_AN_A
27H421064N_AN_A1.26N_AN_AN_A
28H35961N_AN_A1.26N_AN_AN_A
29H36961N_AN_A1.26N_AN_AN_A
30H37962N_AN_A1.26N_AN_AN_A
31H38962N_AN_A1.26N_AN_AN_A
32H31859N_AN_A1.26N_AN_AN_A
33H32859N_AN_A1.26N_AN_AN_A
34H33860N_AN_A1.26N_AN_AN_A
35H34860N_AN_A1.26N_AN_AN_A
36H27757N_AN_A1.26N_AN_AN_A
37H28757N_AN_A1.26N_AN_AN_A
38H29758N_AN_A1.26N_AN_AN_A
39H30758N_AN_A1.26N_AN_AN_A
40H23655N_AN_A1.26N_AN_AN_A
41H24655N_AN_A1.26N_AN_AN_A
42H25656N_AN_A1.26N_AN_AN_A
43H26656N_AN_A1.26N_AN_AN_A
44H19553N_AN_A1.26N_AN_AN_A
45H20553N_AN_A1.26N_AN_AN_A
46H21554N_AN_A1.26N_AN_AN_A
47H22554N_AN_A1.26N_AN_AN_A
48H15451N_AN_A1.26N_AN_AN_A
49H16451N_AN_A1.26N_AN_AN_A
50H17452N_AN_A1.26N_AN_AN_A
51H18452N_AN_A1.26N_AN_AN_A
52H13350N_AN_A1.26N_AN_AN_A
53H14350N_AN_A1.26N_AN_AN_A
54H11349N_AN_A1.26N_AN_AN_A
55H12349N_AN_A1.26N_AN_AN_A
56H7247N_AN_A1.26N_AN_AN_A
57H8247N_AN_A1.26N_AN_AN_A
58H9248N_AN_A1.26N_AN_AN_A
59H10248N_AN_A1.26N_AN_AN_A
60H1145N_AN_A0.86N_AN_AN_A
61H2145N_AN_A0.86N_AN_AN_A
62H3145N_AN_A0.86N_AN_AN_A
63H4146N_AN_A0.86N_AN_AN_A
64H5146N_AN_A0.86N_AN_AN_A
65H6146N_AN_A0.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:296.344301412
C13N14 Mass data:317.414753006
C12N15 Mass data:296.344301412
C13N15 Mass data:317.414753006

Miscellanea

Order_Status:DONE
Organism:meta
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:
Comments: