ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

C18H34O3Si — CID 135012716

IUPACethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
SMILESC=CCC/C(=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O3Si/c1-8-10-13-16(17(19)20-9-2)14-11-12-15-21-22(6,7)18(3,4)5/h8,14H,1,9-13,15H2,2-7H3/b16-14+
InChIKeyDHXYTJHMHQWBDP-JQIJEIRASA-N
MW326.55 g/mol
LogP5.24
Rot. Bonds10

About ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (PubChem CID 135012716) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
PubChem CID135012716
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
SMILESC=CCC/C(=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O3Si/c1-8-10-13-16(17(19)20-9-2)14-11-12-15-21-22(6,7)18(3,4)5/h8,14H,1,9-13,15H2,2-7H3/b16-14+
InChIKeyDHXYTJHMHQWBDP-JQIJEIRASA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-5-one
CID 15515432
Dibutyl 7-ethylideneoct-3-enedioate
CID 140911993
dibutyl (7E)-7-ethylideneoct-3-enedioate
CID 162240736
Methyl 4-[tri(propan-2-yl)silylmethyl]cyclobutene-1-carboxylate
CID 10967995
methyl (S,E)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-4-methylhex-2-enoate
CID 11045268
methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate
CID 11119163
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (E)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 11772258

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The IUPAC name of ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (CID 135012716) is ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The canonical SMILES for ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is C=CCC/C(=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The InChIKey is DHXYTJHMHQWBDP-JQIJEIRASA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-10-13-16(17(19)20-9-2)14-11-12-15-21-22(6,7)18(3,4)5/h8,14H,1,9-13,15H2,2-7H3/b16-14+.
What are the key properties of ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is sourced from PubChem (CID 135012716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).