bis(2-phenylethynyl)silyl butanoate

C20H18O2Si — CID 154129749

IUPACbis(2-phenylethynyl)silyl butanoate
SMILESCCCC(=O)O[SiH](C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C20H18O2Si/c1-2-9-20(21)22-23(16-14-18-10-5-3-6-11-18)17-15-19-12-7-4-8-13-19/h3-8,10-13,23H,2,9H2,1H3
InChIKeyGJKKBLGSYKSDES-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.24
Rot. Bonds3

About bis(2-phenylethynyl)silyl butanoate

bis(2-phenylethynyl)silyl butanoate (PubChem CID 154129749) has the molecular formula C20H18O2Si and a molecular weight of 318.45 g/mol. Its IUPAC name is bis(2-phenylethynyl)silyl butanoate.

Molecular Properties

Compound Namebis(2-phenylethynyl)silyl butanoate
PubChem CID154129749
Molecular FormulaC20H18O2Si
Molecular Weight318.45 g/mol
Exact Mass318.11
IUPAC Namebis(2-phenylethynyl)silyl butanoate
SMILESCCCC(=O)O[SiH](C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C20H18O2Si/c1-2-9-20(21)22-23(16-14-18-10-5-3-6-11-18)17-15-19-12-7-4-8-13-19/h3-8,10-13,23H,2,9H2,1H3
InChIKeyGJKKBLGSYKSDES-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
benzonitrile;butanoic acid
CID 67781984
butyl 3-phenylprop-2-ynoate
CID 11769566
(2-phenoxyacetyl) butanoate
CID 91385395
methane;1-phenylethyl butanoate
CID 175131064
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
CID 100987146
CID 100987146
(2-phenylacetyl) butanoate
CID 54432060
butanoyloxy(triphenyl)phosphanium
CID 57167471
carbonochloridic acid;phenyl butanoate
CID 174739979

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethynyl)silyl butanoate?
The IUPAC name of bis(2-phenylethynyl)silyl butanoate (CID 154129749) is bis(2-phenylethynyl)silyl butanoate.
What is the SMILES notation for bis(2-phenylethynyl)silyl butanoate?
The canonical SMILES for bis(2-phenylethynyl)silyl butanoate is CCCC(=O)O[SiH](C#Cc1ccccc1)C#Cc1ccccc1.
What is the InChIKey of bis(2-phenylethynyl)silyl butanoate?
The InChIKey is GJKKBLGSYKSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2Si/c1-2-9-20(21)22-23(16-14-18-10-5-3-6-11-18)17-15-19-12-7-4-8-13-19/h3-8,10-13,23H,2,9H2,1H3.
What are the key properties of bis(2-phenylethynyl)silyl butanoate?
bis(2-phenylethynyl)silyl butanoate has a molecular weight of 318.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethynyl)silyl butanoate is sourced from PubChem (CID 154129749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).