trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

C28H50O10Si — CID 87261827

About trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (PubChem CID 87261827) has the molecular formula C28H50O10Si and a molecular weight of 574.78 g/mol. Its IUPAC name is trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
• PubChem CID: 87261827
• Molecular Formula: C28H50O10Si
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.32
• IUPAC Name: trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
• SMILES: CCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C(O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
• InChI: InChI=1S/C28H50O10Si/c1-12-13-14-15-16-17-20(38-39(10,11)26(2,3)4)22-23(37-27(5,6)36-22)28(32,25(31)35-9)19(24(30)34-8)18-21(29)33-7/h18,20,22-23,32H,12-17H2,1-11H3/b19-18+
• InChIKey: RKBGWNHGWRCCAA-VHEBQXMUSA-N
• XLogP: 4.43
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?

The IUPAC name of trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (CID 87261827) is trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.

What is the SMILES notation for trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?

The canonical SMILES for trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is CCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C(O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC.

What is the InChIKey of trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?

The InChIKey is RKBGWNHGWRCCAA-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H50O10Si/c1-12-13-14-15-16-17-20(38-39(10,11)26(2,3)4)22-23(37-27(5,6)36-22)28(32,25(31)35-9)19(24(30)34-8)18-21(29)33-7/h18,20,22-23,32H,12-17H2,1-11H3/b19-18+.

What are the key properties of trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?

trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate has a molecular weight of 574.78 g/mol, XLogP of 4.43, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (Z)-3-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 87261827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).