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

C72H138O7Si2 — CID 159065547

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

1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 159065547) has the molecular formula C72H138O7Si2 and a molecular weight of 1172.06 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 159065547
• Molecular Formula: C72H138O7Si2
• Molecular Weight: 1172.06 g/mol
• Exact Mass: 1171.00
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCOCC(O)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C47H84O4Si.C25H54O3Si/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;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-22-24(26)23-28-29(5,6)25(2,3)4/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;24,26H,7-23H2,1-6H3/b12-10-,18-16-,24-22-,27-26-,31-29-,37-35-
• InChIKey: JYZVNUFISZNCGN-VTLADDAJSA-N
• XLogP: 22.76
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 55
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.06
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 159065547) is 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCOCC(O)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is JYZVNUFISZNCGN-VTLADDAJSA-N. The full InChI is InChI=1S/C47H84O4Si.C25H54O3Si/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;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-22-24(26)23-28-29(5,6)25(2,3)4/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;24,26H,7-23H2,1-6H3/b12-10-,18-16-,24-22-,27-26-,31-29-,37-35-;.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1172.06 g/mol, XLogP of 22.76, 55 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 159065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).