ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate

C22H32O2Si — CID 132525006

IUPACethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate
SMILESCCOC(=O)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C/c1ccccc1
InChIInChI=1S/C22H32O2Si/c1-8-24-22(23)21(16-20-12-10-9-11-13-20)14-15-25(17(2)3,18(4)5)19(6)7/h9-13,16-19H,8H2,1-7H3/b21-16+
InChIKeyYQIQMCURLOIEJU-LTGZKZEYSA-N
MW356.58 g/mol
LogP5.85
Rot. Bonds6

About ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate

ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate (PubChem CID 132525006) has the molecular formula C22H32O2Si and a molecular weight of 356.58 g/mol. Its IUPAC name is ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate.

Molecular Properties

Compound Nameethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate
PubChem CID132525006
Molecular FormulaC22H32O2Si
Molecular Weight356.58 g/mol
Exact Mass356.22
IUPAC Nameethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate
SMILESCCOC(=O)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C/c1ccccc1
InChIInChI=1S/C22H32O2Si/c1-8-24-22(23)21(16-20-12-10-9-11-13-20)14-15-25(17(2)3,18(4)5)19(6)7/h9-13,16-19H,8H2,1-7H3/b21-16+
InChIKeyYQIQMCURLOIEJU-LTGZKZEYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(furan-2-ylmethylidene)-4-tri(propan-2-yl)silylbut-3-ynoate
CID 132525007
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
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CID 5378099

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate?
The IUPAC name of ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate (CID 132525006) is ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate.
What is the SMILES notation for ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate?
The canonical SMILES for ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate is CCOC(=O)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C/c1ccccc1.
What is the InChIKey of ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate?
The InChIKey is YQIQMCURLOIEJU-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H32O2Si/c1-8-24-22(23)21(16-20-12-10-9-11-13-20)14-15-25(17(2)3,18(4)5)19(6)7/h9-13,16-19H,8H2,1-7H3/b21-16+.
What are the key properties of ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate?
ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate has a molecular weight of 356.58 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-benzylidene-4-tri(propan-2-yl)silylbut-3-ynoate is sourced from PubChem (CID 132525006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).