dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

C25H46O7Si — CID 87261881

About dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (PubChem CID 87261881) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
• PubChem CID: 87261881
• Molecular Formula: C25H46O7Si
• Molecular Weight: 486.72 g/mol
• Exact Mass: 486.30
• IUPAC Name: dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
• SMILES: CCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1/C(=C/C(=O)OC)C(=O)OC
• InChI: InChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3/b18-17-
• InChIKey: DSZBDZYOLWNVSH-ZCXUNETKSA-N
• XLogP: 5.53
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (CID 87261881) is dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.

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

The canonical SMILES for dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is CCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1/C(=C/C(=O)OC)C(=O)OC.

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

The InChIKey is DSZBDZYOLWNVSH-ZCXUNETKSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3/b18-17-.

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

dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate has a molecular weight of 486.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is sourced from PubChem (CID 87261881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).