methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate

C14H26O3Si — CID 11119163

IUPACmethyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCCC(=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)13(16)11-9-7-8-10-12(15)17-4/h8,10H,7,9,11H2,1-6H3/b10-8+
InChIKeyNZAFYSHZALPBQV-CSKARUKUSA-N
MW270.44 g/mol
LogP3.50
Rot. Bonds6

About methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate

methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate (PubChem CID 11119163) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate
PubChem CID11119163
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCCC(=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)13(16)11-9-7-8-10-12(15)17-4/h8,10H,7,9,11H2,1-6H3/b10-8+
InChIKeyNZAFYSHZALPBQV-CSKARUKUSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.50
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 methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate?
The IUPAC name of methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate (CID 11119163) is methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate is COC(=O)/C=C/CCCC(=O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate?
The InChIKey is NZAFYSHZALPBQV-CSKARUKUSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)13(16)11-9-7-8-10-12(15)17-4/h8,10H,7,9,11H2,1-6H3/b10-8+.
What are the key properties of methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate?
methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate has a molecular weight of 270.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[tert-butyl(dimethyl)silyl]-7-oxohept-2-enoate is sourced from PubChem (CID 11119163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).