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

C47H82O4Si — CID 123267513

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H82O4Si/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/h10,12,16,18,22,24,26-27,29,31,35,37,40,42,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-39,41,43-44H2,1-7H3
InChIKeyUYAAQZKHZGCZKL-UHFFFAOYSA-N
MW739.26 g/mol
LogP15.02
Rot. Bonds34

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

[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 123267513) has the molecular formula C47H82O4Si and a molecular weight of 739.26 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
PubChem CID123267513
Molecular FormulaC47H82O4Si
Molecular Weight739.26 g/mol
Exact Mass738.60
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H82O4Si/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/h10,12,16,18,22,24,26-27,29,31,35,37,40,42,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-39,41,43-44H2,1-7H3
InChIKeyUYAAQZKHZGCZKL-UHFFFAOYSA-N
XLogP15.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 123267513) is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is UYAAQZKHZGCZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82O4Si/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/h10,12,16,18,22,24,26-27,29,31,35,37,40,42,45H,8-9,11,13-15,17,19-21,23,25,28,30,32-34,36,38-39,41,43-44H2,1-7H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 739.26 g/mol, XLogP of 15.02, 34 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-hexadec-1-enoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 123267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).