(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal

C45H66O9Si2 — CID 159454778

IUPAC(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
SMILESC=C(C=O)CC.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2
InChIInChI=1S/C22H32O4Si.C18H26O4Si.C5H8O/c1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-6-13-12(2)15-11-22-18(20)16(15)17(14(13)7-8-19)21-9-10-23(3,4)5;1-3-5(2)4-6/h9,13H,7-8,10-12,14H2,1-6H3;8H,6-7,9-11H2,1-5H3;4H,2-3H2,1H3/b16-9+;;
InChIKeyLTVFMLNFGVYIGG-NENXIMLWSA-N
MW807.19 g/mol
LogP9.86
Rot. Bonds18

About (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal

(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal (PubChem CID 159454778) has the molecular formula C45H66O9Si2 and a molecular weight of 807.19 g/mol. Its IUPAC name is (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal.

Molecular Properties

Compound Name(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
PubChem CID159454778
Molecular FormulaC45H66O9Si2
Molecular Weight807.19 g/mol
Exact Mass806.42
IUPAC Name(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
SMILESC=C(C=O)CC.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2
InChIInChI=1S/C22H32O4Si.C18H26O4Si.C5H8O/c1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-6-13-12(2)15-11-22-18(20)16(15)17(14(13)7-8-19)21-9-10-23(3,4)5;1-3-5(2)4-6/h9,13H,7-8,10-12,14H2,1-6H3;8H,6-7,9-11H2,1-5H3;4H,2-3H2,1H3/b16-9+;;
InChIKeyLTVFMLNFGVYIGG-NENXIMLWSA-N
XLogP9.86
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.19
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal?
The IUPAC name of (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal (CID 159454778) is (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal.
What is the SMILES notation for (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal?
The canonical SMILES for (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal is C=C(C=O)CC.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2.
What is the InChIKey of (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal?
The InChIKey is LTVFMLNFGVYIGG-NENXIMLWSA-N. The full InChI is InChI=1S/C22H32O4Si.C18H26O4Si.C5H8O/c1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-6-13-12(2)15-11-22-18(20)16(15)17(14(13)7-8-19)21-9-10-23(3,4)5;1-3-5(2)4-6/h9,13H,7-8,10-12,14H2,1-6H3;8H,6-7,9-11H2,1-5H3;4H,2-3H2,1H3/b16-9+;;.
What are the key properties of (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal?
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal has a molecular weight of 807.19 g/mol, XLogP of 9.86, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal is sourced from PubChem (CID 159454778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).