1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

C27H54O4Si2 — CID 5377604

About 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 5377604) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 5377604
• Molecular Formula: C27H54O4Si2
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.36
• IUPAC Name: 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
• InChI: InChI=1S/C27H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h12-13,15-16,26H,8-11,14,17-25H2,1-7H3/b13-12+,16-15+
• InChIKey: NPJJKBGACKVEMM-XUPYMNJSSA-N
• XLogP: 8.41
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.90
LogP ≤ 5	8.41
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(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate (CID 5377604) is 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C.

What is the InChIKey of 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is NPJJKBGACKVEMM-XUPYMNJSSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h12-13,15-16,26H,8-11,14,17-25H2,1-7H3/b13-12+,16-15+.

What are the key properties of 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate?

1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 498.90 g/mol, XLogP of 8.41, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 5377604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).