[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

C47H84O4Si — CID 76662643

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H84O4Si/c1-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-46(48)51-45(44-50-52(6,7)47(3,4)5)43-49-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-2/h10,12,16,18,22,24,26-27,29,31,35,37,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-44H2,1-7H3
InChIKeyWFTWIBOTIUJJGM-UHFFFAOYSA-N
MW741.27 g/mol
LogP14.90
Rot. Bonds35

About [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 76662643) has the molecular formula C47H84O4Si and a molecular weight of 741.27 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
PubChem CID76662643
Molecular FormulaC47H84O4Si
Molecular Weight741.27 g/mol
Exact Mass740.61
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H84O4Si/c1-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-46(48)51-45(44-50-52(6,7)47(3,4)5)43-49-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-2/h10,12,16,18,22,24,26-27,29,31,35,37,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-44H2,1-7H3
InChIKeyWFTWIBOTIUJJGM-UHFFFAOYSA-N
XLogP14.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.27
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Meadoyl-2-meadoyl-3-Stearyl-glycerol
CID 131761833
1-Meadoyl-2-g-linolenoyl-3-Stearyl-glycerol
CID 131761905
1-Meadoyl-2-arachidonoyl-3-Stearyl-glycerol
CID 131761959
1-Meadoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131762013
1-Meadoyl-2-stearidonoyl-3-Stearyl-glycerol
CID 131762049
1-Meadoyl-2-eicosapentaenoyl-3-Stearyl-glycerol
CID 131762085
1-Meadoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131762121
1-Meadoyl-2-Stearyl-3-meadoyl-glycerol
CID 131762122
1-Meadoyl-2-Stearyl-3-g-linolenoyl-glycerol
CID 131762126
1-Meadoyl-2-Stearyl-3-arachidonoyl-glycerol
CID 131762129
1-Meadoyl-2-Stearyl-3-osbondoyl-glycerol
CID 131762132
1-Meadoyl-2-Stearyl-3-stearidonoyl-glycerol
CID 131762134

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 76662643) is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is WFTWIBOTIUJJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84O4Si/c1-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-46(48)51-45(44-50-52(6,7)47(3,4)5)43-49-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-2/h10,12,16,18,22,24,26-27,29,31,35,37,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-44H2,1-7H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 741.27 g/mol, XLogP of 14.90, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 76662643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).