ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate

C21H40O2Si — CID 137316270

IUPACethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
SMILESCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC(=O)OCC
InChIInChI=1S/C21H40O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h17-20H,9-14H2,1-8H3
InChIKeyDWGUUMOURNIHBD-UHFFFAOYSA-N
MW352.64 g/mol
LogP6.36
Rot. Bonds10

About ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate

ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate (PubChem CID 137316270) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate.

Molecular Properties

Compound Nameethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
PubChem CID137316270
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Nameethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
SMILESCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC(=O)OCC
InChIInChI=1S/C21H40O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h17-20H,9-14H2,1-8H3
InChIKeyDWGUUMOURNIHBD-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.36
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

3-Cyclopentylpropionic acid, dodec-9-ynyl
CID 530506
3-Cyclopentylpropionic acid, tridec-2-ynyl ester
CID 530615
Sebacic acid, isohexyl tridec-2-ynyl ester
CID 91728816
Sebacic acid, dodec-9-ynyl isohexyl ester
CID 91729349
Methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590111
Methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590117
Methyl 11-[tert-butyl(dimethyl)silyl]oxyundec-9-ynoate
CID 134843520
Ethyl 8-tri(propan-2-yl)silyloct-7-ynoate
CID 134850272
Ethyl 2-[1-[2-tri(propan-2-yl)silylethynyl]cyclopentyl]acetate
CID 134916383
ethyl (2S,3S)-3-cyclohexyl-2-trimethylsilylpentanoate
CID 145865791
Ethyl 9-tri(propan-2-yl)silylnon-8-ynoate
CID 176434461
Cyclohexanecarboxylic acid, dodec-9-ynyl ester
CID 582162

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate?
The IUPAC name of ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate (CID 137316270) is ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate.
What is the SMILES notation for ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate?
The canonical SMILES for ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate is CCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate?
The InChIKey is DWGUUMOURNIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h17-20H,9-14H2,1-8H3.
What are the key properties of ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate?
ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate has a molecular weight of 352.64 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate is sourced from PubChem (CID 137316270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).