ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate

C21H38O2Si — CID 102307578

IUPACethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
SMILESCCC[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)OCC
InChIInChI=1S/C21H38O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h11,14,17-20H,9-10,12-13H2,1-8H3/b14-11+/t20-/m0/s1
InChIKeyNQTWQDMTKZRACX-IXDOJHRFSA-N
MW350.62 g/mol
LogP6.13
Rot. Bonds9

About ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate

ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate (PubChem CID 102307578) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
PubChem CID102307578
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Nameethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
SMILESCCC[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)OCC
InChIInChI=1S/C21H38O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h11,14,17-20H,9-10,12-13H2,1-8H3/b14-11+/t20-/m0/s1
InChIKeyNQTWQDMTKZRACX-IXDOJHRFSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.13
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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Related Compounds

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2E,7Z)-5,5-dimethyl-10-trimethylsilyldeca-2,7-dienoate
CID 14617539
methyl (Z,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-ethenylundec-2-en-10-ynoate
CID 53348233
ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate
CID 56954070
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
CID 122375848
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222
ethyl (E,5R)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
CID 134843633
methyl (E)-5-methyl-3-(2-trimethylsilylethynyl)hex-2-enoate
CID 134900456
methyl (E)-3-methyl-4-[(Z)-2-triethylsilyloxyethenyl]hept-2-enoate
CID 134941361

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate?
The IUPAC name of ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate (CID 102307578) is ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate is CCC[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate?
The InChIKey is NQTWQDMTKZRACX-IXDOJHRFSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-9-12-20(13-11-14-21(22)23-10-2)15-16-24(17(3)4,18(5)6)19(7)8/h11,14,17-20H,9-10,12-13H2,1-8H3/b14-11+/t20-/m0/s1.
What are the key properties of ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate?
ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate has a molecular weight of 350.62 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate is sourced from PubChem (CID 102307578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).