ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate

C16H30O4Si — CID 138984022

IUPACethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C(\CCCC1CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-7-18-15(17)11-13(9-8-10-14-12-19-14)20-21(5,6)16(2,3)4/h11,14H,7-10,12H2,1-6H3/b13-11+
InChIKeySGYNICKUHBGXAI-ACCUITESSA-N
MW314.50 g/mol
LogP4.02
Rot. Bonds8

About ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate

ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate (PubChem CID 138984022) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate
PubChem CID138984022
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C(\CCCC1CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-7-18-15(17)11-13(9-8-10-14-12-19-14)20-21(5,6)16(2,3)4/h11,14H,7-10,12H2,1-6H3/b13-11+
InChIKeySGYNICKUHBGXAI-ACCUITESSA-N
XLogP4.02
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090
bis[[tert-butyl(dimethyl)silyl]oxy]-methyl-[4-(oxiran-2-yl)butyl]silane
CID 87186466
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
ethyl (2E)-2-[(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
CID 131735088
ethyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 11587717
ethyl 4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]butanoate
CID 101036975
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
tert-butyl-dimethyl-[(E)-5-[(2R)-oxiran-2-yl]pent-2-enoxy]silane
CID 124636126

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate (CID 138984022) is ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate is CCOC(=O)/C=C(\CCCC1CO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate?
The InChIKey is SGYNICKUHBGXAI-ACCUITESSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-7-18-15(17)11-13(9-8-10-14-12-19-14)20-21(5,6)16(2,3)4/h11,14H,7-10,12H2,1-6H3/b13-11+.
What are the key properties of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate?
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate has a molecular weight of 314.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate is sourced from PubChem (CID 138984022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).