[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate

C23H40O2Si — CID 135068120

IUPAC[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate
SMILESC=C(/C(C#C[Si](CC)(CC)CC)=C/CCCCCCC)C(C)OC(C)=O
InChIInChI=1S/C23H40O2Si/c1-8-12-13-14-15-16-17-23(20(5)21(6)25-22(7)24)18-19-26(9-2,10-3)11-4/h17,21H,5,8-16H2,1-4,6-7H3/b23-17+
InChIKeyNWZIPXQVZMZHIL-HAVVHWLPSA-N
MW376.66 g/mol
LogP6.83
Rot. Bonds12

About [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate

[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate (PubChem CID 135068120) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate
PubChem CID135068120
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate
SMILESC=C(/C(C#C[Si](CC)(CC)CC)=C/CCCCCCC)C(C)OC(C)=O
InChIInChI=1S/C23H40O2Si/c1-8-12-13-14-15-16-17-23(20(5)21(6)25-22(7)24)18-19-26(9-2,10-3)11-4/h17,21H,5,8-16H2,1-4,6-7H3/b23-17+
InChIKeyNWZIPXQVZMZHIL-HAVVHWLPSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate
CID 16720381
4-(3-Acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate
CID 135068620
[(E)-4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl] acetate
CID 176431255
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] undec-2-ynoate
CID 88341312
pent-3-en-2-yl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
CID 141679018
[(Z)-7-(trimethylsilylmethyl)dodec-7-en-6-yl] acetate
CID 10403264
[(1R)-3-[2-tri(propan-2-yl)silylethynyl]cyclopent-2-en-1-yl] acetate
CID 11278198
[(1R)-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl] acetate
CID 11831042
[(4R)-5-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexa-1,5-dien-1-yl] acetate
CID 44521201
[(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate
CID 102384064
[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyldec-2-en-7-ynyl] acetate
CID 102384072
[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate
CID 102384082

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate?
The IUPAC name of [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate (CID 135068120) is [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate.
What is the SMILES notation for [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate?
The canonical SMILES for [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate is C=C(/C(C#C[Si](CC)(CC)CC)=C/CCCCCCC)C(C)OC(C)=O.
What is the InChIKey of [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate?
The InChIKey is NWZIPXQVZMZHIL-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-8-12-13-14-15-16-17-23(20(5)21(6)25-22(7)24)18-19-26(9-2,10-3)11-4/h17,21H,5,8-16H2,1-4,6-7H3/b23-17+.
What are the key properties of [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate?
[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate has a molecular weight of 376.66 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate is sourced from PubChem (CID 135068120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).