4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate

C35H50O3Si — CID 135078390

IUPAC4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCCCCCCC(C#CCOC(=O)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H50O3Si/c1-8-9-10-11-12-13-14-17-23-30(24-22-29-37-33(36)34(2,3)4)38-39(35(5,6)7,31-25-18-15-19-26-31)32-27-20-16-21-28-32/h8,15-16,18-21,25-28,30H,1,9-14,17,23,29H2,2-7H3
InChIKeyRSOXKRAUJKYPEB-UHFFFAOYSA-N
MW546.87 g/mol
LogP7.83
Rot. Bonds14

About 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate

4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate (PubChem CID 135078390) has the molecular formula C35H50O3Si and a molecular weight of 546.87 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate
PubChem CID135078390
Molecular FormulaC35H50O3Si
Molecular Weight546.87 g/mol
Exact Mass546.35
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCCCCCCC(C#CCOC(=O)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H50O3Si/c1-8-9-10-11-12-13-14-17-23-30(24-22-29-37-33(36)34(2,3)4)38-39(35(5,6)7,31-25-18-15-19-26-31)32-27-20-16-21-28-32/h8,15-16,18-21,25-28,30H,1,9-14,17,23,29H2,2-7H3
InChIKeyRSOXKRAUJKYPEB-UHFFFAOYSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (4S)-4-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 11014491
Bis(dodec-10-ynoxy)-diphenylsilane
CID 11124437
[(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl] acetate
CID 58918269
[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate
CID 166005490
Ethyl 6-[tert-butyl(diphenyl)silyl]oxyhexanoate
CID 357795
Silane, diphenyl(dodec-9-yn-1-yloxy)octyloxy-
CID 91732618
Silane, diphenyl(dodec-9-yn-1-yloxy)nonyloxy-
CID 91732624
Silane, diphenyldecyloxy(dodec-9-yn-1-yloxy)-
CID 91732628
Silane, diphenyl(dodec-9-yn-1-yloxy)undecyloxy-
CID 91732631
Silane, diphenylnonyloxy(non-5-yn-3-yloxy)-
CID 91742638
Silane, diphenyldecyloxy(non-5-yn-3-yloxy)-
CID 91743204
Silane, diphenyl(non-5-yn-3-yloxy)undecyloxy-
CID 91743637

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate (CID 135078390) is 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate is C=CCCCCCCCCC(C#CCOC(=O)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is RSOXKRAUJKYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O3Si/c1-8-9-10-11-12-13-14-17-23-30(24-22-29-37-33(36)34(2,3)4)38-39(35(5,6)7,31-25-18-15-19-26-31)32-27-20-16-21-28-32/h8,15-16,18-21,25-28,30H,1,9-14,17,23,29H2,2-7H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate?
4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 546.87 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135078390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).