ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate

C12H22O3Si — CID 23642760

IUPACethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate
SMILESCCOC(=O)/C=C(/CCC(C)=O)[Si](C)(C)C
InChIInChI=1S/C12H22O3Si/c1-6-15-12(14)9-11(16(3,4)5)8-7-10(2)13/h9H,6-8H2,1-5H3/b11-9-
InChIKeySIPPYHANFWQUSR-LUAWRHEFSA-N
MW242.39 g/mol
LogP2.72
Rot. Bonds6

About ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate

ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate (PubChem CID 23642760) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate
PubChem CID23642760
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Nameethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate
SMILESCCOC(=O)/C=C(/CCC(C)=O)[Si](C)(C)C
InChIInChI=1S/C12H22O3Si/c1-6-15-12(14)9-11(16(3,4)5)8-7-10(2)13/h9H,6-8H2,1-5H3/b11-9-
InChIKeySIPPYHANFWQUSR-LUAWRHEFSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-6-oxo-3-trimethylsilylhept-2-enoate?
The IUPAC name of ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate (CID 23642760) is ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate?
The canonical SMILES for ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate is CCOC(=O)/C=C(/CCC(C)=O)[Si](C)(C)C.
What is the InChIKey of ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate?
The InChIKey is SIPPYHANFWQUSR-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-6-15-12(14)9-11(16(3,4)5)8-7-10(2)13/h9H,6-8H2,1-5H3/b11-9-.
What are the key properties of ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate?
ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate has a molecular weight of 242.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-oxo-3-trimethylsilylhept-2-enoate is sourced from PubChem (CID 23642760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).