[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate

C24H46O9Si2 — CID 123160039

IUPAC[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCCC[Si](C)(C)O[Si](C)(C)CCCOCC(O)COC(=O)C=CC
InChIInChI=1S/C24H46O9Si2/c1-7-11-23(27)31-19-21(25)17-29-13-9-15-34(3,4)33-35(5,6)16-10-14-30-18-22(26)20-32-24(28)12-8-2/h7-8,11-12,21-22,25-26H,9-10,13-20H2,1-6H3
InChIKeyYOFDZCPXYUVTOZ-UHFFFAOYSA-N
MW534.80 g/mol
LogP3.19
Rot. Bonds20

About [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate

[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 123160039) has the molecular formula C24H46O9Si2 and a molecular weight of 534.80 g/mol. Its IUPAC name is [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate
PubChem CID123160039
Molecular FormulaC24H46O9Si2
Molecular Weight534.80 g/mol
Exact Mass534.27
IUPAC Name[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCCC[Si](C)(C)O[Si](C)(C)CCCOCC(O)COC(=O)C=CC
InChIInChI=1S/C24H46O9Si2/c1-7-11-23(27)31-19-21(25)17-29-13-9-15-34(3,4)33-35(5,6)16-10-14-30-18-22(26)20-32-24(28)12-8-2/h7-8,11-12,21-22,25-26H,9-10,13-20H2,1-6H3
InChIKeyYOFDZCPXYUVTOZ-UHFFFAOYSA-N
XLogP3.19
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-[3-bis(trimethylsilyloxy)silylpropoxy]-2-hydroxypropyl] but-2-enoate
CID 123192869
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
[3-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 23527263
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
[2-hydroxy-3-[3-[[2-[[[2-[[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]ethoxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxyethyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]propyl] 2-methylprop-2-enoate
CID 140857272
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
CID 141469644
3-[[3-acetyloxypropyl(dimethyl)silyl]oxy-bis(trimethylsilyloxy)silyl]propyl but-2-enoate
CID 173363801
1-butoxy-3-[2-[3-[[[3-[2-(3-butoxy-2-hydroxypropoxy)ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxy]propan-2-ol
CID 59187881
4-[[3-but-2-enoyloxypropyl-bis(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butanoic acid
CID 173409415

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate (CID 123160039) is [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COCCC[Si](C)(C)O[Si](C)(C)CCCOCC(O)COC(=O)C=CC.
What is the InChIKey of [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The InChIKey is YOFDZCPXYUVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O9Si2/c1-7-11-23(27)31-19-21(25)17-29-13-9-15-34(3,4)33-35(5,6)16-10-14-30-18-22(26)20-32-24(28)12-8-2/h7-8,11-12,21-22,25-26H,9-10,13-20H2,1-6H3.
What are the key properties of [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate?
[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 534.80 g/mol, XLogP of 3.19, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 123160039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).