[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate

C25H40O2Si — CID 16720381

IUPAC[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate
SMILESCCCCCCC/C=C/C/C(C#CC#C[Si](CC)(CC)CC)=C/COC(C)=O
InChIInChI=1S/C25H40O2Si/c1-6-10-11-12-13-14-15-16-19-25(21-22-27-24(5)26)20-17-18-23-28(7-2,8-3)9-4/h15-16,21H,6-14,19,22H2,1-5H3/b16-15+,25-21-
InChIKeyASKIPCFLSFIEHB-LMKQCNKHSA-N
MW400.68 g/mol
LogP6.84
Rot. Bonds13

About [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate

[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate (PubChem CID 16720381) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate
PubChem CID16720381
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Name[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate
SMILESCCCCCCC/C=C/C/C(C#CC#C[Si](CC)(CC)CC)=C/COC(C)=O
InChIInChI=1S/C25H40O2Si/c1-6-10-11-12-13-14-15-16-19-25(21-22-27-24(5)26)20-17-18-23-28(7-2,8-3)9-4/h15-16,21H,6-14,19,22H2,1-5H3/b16-15+,25-21-
InChIKeyASKIPCFLSFIEHB-LMKQCNKHSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.84
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
CID 102186023
[(E)-4-methylidene-6-tri(propan-2-yl)silylhex-2-en-5-ynyl] acetate
CID 102434978
ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate
CID 134974624
[(Z)-3-methylidene-4-(2-triethylsilylethynyl)dodec-4-en-2-yl] acetate
CID 135068120
ethyl (Z)-2-(trimethylsilylmethyl)dec-2-enoate
CID 12100228
1-Acetoxy-8-(dimethyl t-butylsilyl)oxy-3,7-dimethyl-2,6-octadiene
CID 53978650
ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate
CID 87998730
Ethyl 3-(2-trimethylsilylethynyl)hex-2-enoate
CID 91128900
pent-3-en-2-yl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
CID 141679018
[(E)-2-(trimethylsilylmethyl)oct-2-enyl] acetate
CID 10332659
[(Z)-7-(trimethylsilylmethyl)dodec-7-en-6-yl] acetate
CID 10403264

Frequently Asked Questions

What is the IUPAC name of [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate?
The IUPAC name of [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate (CID 16720381) is [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate.
What is the SMILES notation for [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate?
The canonical SMILES for [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate is CCCCCCC/C=C/C/C(C#CC#C[Si](CC)(CC)CC)=C/COC(C)=O.
What is the InChIKey of [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate?
The InChIKey is ASKIPCFLSFIEHB-LMKQCNKHSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-6-10-11-12-13-14-15-16-19-25(21-22-27-24(5)26)20-17-18-23-28(7-2,8-3)9-4/h15-16,21H,6-14,19,22H2,1-5H3/b16-15+,25-21-.
What are the key properties of [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate?
[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate has a molecular weight of 400.68 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate is sourced from PubChem (CID 16720381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).