methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate

C13H22O2Si — CID 134900456

IUPACmethyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate
SMILESCOC(=O)/C=C(/C#C[Si](C)(C)C)CC(C)C
InChIInChI=1S/C13H22O2Si/c1-11(2)9-12(10-13(14)15-3)7-8-16(4,5)6/h10-11H,9H2,1-6H3/b12-10-
InChIKeyRVAWRLNCQCOYNF-BENRWUELSA-N
MW238.40 g/mol
LogP3.01
Rot. Bonds3

About methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate

methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate (PubChem CID 134900456) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate
PubChem CID134900456
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Namemethyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate
SMILESCOC(=O)/C=C(/C#C[Si](C)(C)C)CC(C)C
InChIInChI=1S/C13H22O2Si/c1-11(2)9-12(10-13(14)15-3)7-8-16(4,5)6/h10-11H,9H2,1-6H3/b12-10-
InChIKeyRVAWRLNCQCOYNF-BENRWUELSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate?
The IUPAC name of methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate (CID 134900456) is methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate.
What is the SMILES notation for methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate?
The canonical SMILES for methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate is COC(=O)/C=C(/C#C[Si](C)(C)C)CC(C)C.
What is the InChIKey of methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate?
The InChIKey is RVAWRLNCQCOYNF-BENRWUELSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-11(2)9-12(10-13(14)15-3)7-8-16(4,5)6/h10-11H,9H2,1-6H3/b12-10-.
What are the key properties of methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate?
methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate has a molecular weight of 238.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate is sourced from PubChem (CID 134900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).