1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C41H78O4Si2 — CID 15411808

About 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 15411808) has the molecular formula C41H78O4Si2 and a molecular weight of 691.24 g/mol. Its IUPAC name is 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 15411808
• Molecular Formula: C41H78O4Si2
• Molecular Weight: 691.24 g/mol
• Exact Mass: 690.54
• IUPAC Name: 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C41H78O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(42)45-40(32-43-46(34(2)3,35(4)5)36(6)7)33-44-47(37(8)9,38(10)11)39(12)13/h18-19,21-22,24-25,27-28,34-40H,14-17,20,23,26,29-33H2,1-13H3/b19-18+,22-21+,25-24+,28-27+
• InChIKey: KDMVHNWBBNDCOH-IMRWMJGBSA-N
• XLogP: 13.43
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.24
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 15411808) is 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is KDMVHNWBBNDCOH-IMRWMJGBSA-N. The full InChI is InChI=1S/C41H78O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(42)45-40(32-43-46(34(2)3,35(4)5)36(6)7)33-44-47(37(8)9,38(10)11)39(12)13/h18-19,21-22,24-25,27-28,34-40H,14-17,20,23,26,29-33H2,1-13H3/b19-18+,22-21+,25-24+,28-27+.

What are the key properties of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 691.24 g/mol, XLogP of 13.43, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 15411808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).