bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate

C48H80O4Si2 — CID 139703204

IUPACbis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate
SMILESCC(C)CC[Si](CCC(C)C)(CCC(C)C)c1ccc(COC(=O)/C=C/C(=O)OCc2ccc([Si](CCC(C)C)(CCC(C)C)CCC(C)C)cc2)cc1
InChIInChI=1S/C48H80O4Si2/c1-37(2)23-29-53(30-24-38(3)4,31-25-39(5)6)45-17-13-43(14-18-45)35-51-47(49)21-22-48(50)52-36-44-15-19-46(20-16-44)54(32-26-40(7)8,33-27-41(9)10)34-28-42(11)12/h13-22,37-42H,23-36H2,1-12H3/b22-21+
InChIKeyUDNIVRALNOYLDI-QURGRASLSA-N
MW777.34 g/mol
LogP12.62
Rot. Bonds26

About bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate

bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate (PubChem CID 139703204) has the molecular formula C48H80O4Si2 and a molecular weight of 777.34 g/mol. Its IUPAC name is bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate
PubChem CID139703204
Molecular FormulaC48H80O4Si2
Molecular Weight777.34 g/mol
Exact Mass776.56
IUPAC Namebis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate
SMILESCC(C)CC[Si](CCC(C)C)(CCC(C)C)c1ccc(COC(=O)/C=C/C(=O)OCc2ccc([Si](CCC(C)C)(CCC(C)C)CCC(C)C)cc2)cc1
InChIInChI=1S/C48H80O4Si2/c1-37(2)23-29-53(30-24-38(3)4,31-25-39(5)6)45-17-13-43(14-18-45)35-51-47(49)21-22-48(50)52-36-44-15-19-46(20-16-44)54(32-26-40(7)8,33-27-41(9)10)34-28-42(11)12/h13-22,37-42H,23-36H2,1-12H3/b22-21+
InChIKeyUDNIVRALNOYLDI-QURGRASLSA-N
XLogP12.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155

Frequently Asked Questions

What is the IUPAC name of bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate (CID 139703204) is bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate is CC(C)CC[Si](CCC(C)C)(CCC(C)C)c1ccc(COC(=O)/C=C/C(=O)OCc2ccc([Si](CCC(C)C)(CCC(C)C)CCC(C)C)cc2)cc1.
What is the InChIKey of bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate?
The InChIKey is UDNIVRALNOYLDI-QURGRASLSA-N. The full InChI is InChI=1S/C48H80O4Si2/c1-37(2)23-29-53(30-24-38(3)4,31-25-39(5)6)45-17-13-43(14-18-45)35-51-47(49)21-22-48(50)52-36-44-15-19-46(20-16-44)54(32-26-40(7)8,33-27-41(9)10)34-28-42(11)12/h13-22,37-42H,23-36H2,1-12H3/b22-21+.
What are the key properties of bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate?
bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate has a molecular weight of 777.34 g/mol, XLogP of 12.62, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 139703204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).