ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate

C17H34O3Si — CID 131748552

IUPACethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-9-19-15(18)11-13-17(5,6)12-10-14-20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+
InChIKeyPZOPRBPSOQNBHQ-ACCUITESSA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds8

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate (PubChem CID 131748552) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate
PubChem CID131748552
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-9-19-15(18)11-13-17(5,6)12-10-14-20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+
InChIKeyPZOPRBPSOQNBHQ-ACCUITESSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate?
The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate (CID 131748552) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate?
The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate is CCOC(=O)/C=C/C(C)(C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate?
The InChIKey is PZOPRBPSOQNBHQ-ACCUITESSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-19-15(18)11-13-17(5,6)12-10-14-20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+.
What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate?
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-2-enoate is sourced from PubChem (CID 131748552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).