(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one

C44H58O3Si2 — CID 102464729

IUPAC(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
SMILESCC(C)(C)[Si](OCCC/C=C/C(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H58O3Si2/c1-43(2,3)48(39-28-16-9-17-29-39,40-30-18-10-19-31-40)46-36-24-8-7-14-26-38(45)27-15-13-25-37-47-49(44(4,5)6,41-32-20-11-21-33-41)42-34-22-12-23-35-42/h9-12,15-23,27-35H,7-8,13-14,24-26,36-37H2,1-6H3/b27-15+
InChIKeyMDQWSDBBIPOJJK-JFLMPSFJSA-N
MW691.12 g/mol
LogP9.00
Rot. Bonds18

About (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one

(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one (PubChem CID 102464729) has the molecular formula C44H58O3Si2 and a molecular weight of 691.12 g/mol. Its IUPAC name is (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one.

Molecular Properties

Compound Name(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
PubChem CID102464729
Molecular FormulaC44H58O3Si2
Molecular Weight691.12 g/mol
Exact Mass690.39
IUPAC Name(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
SMILESCC(C)(C)[Si](OCCC/C=C/C(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H58O3Si2/c1-43(2,3)48(39-28-16-9-17-29-39,40-30-18-10-19-31-40)46-36-24-8-7-14-26-38(45)27-15-13-25-37-47-49(44(4,5)6,41-32-20-11-21-33-41)42-34-22-12-23-35-42/h9-12,15-23,27-35H,7-8,13-14,24-26,36-37H2,1-6H3/b27-15+
InChIKeyMDQWSDBBIPOJJK-JFLMPSFJSA-N
XLogP9.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.12
LogP ≤ 59.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521
tert-butyl-(6-chlorohex-4-enoxy)-diphenylsilane
CID 71404440
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
(E,4S)-9-[tert-butyl(diphenyl)silyl]oxynon-5-en-1-yn-4-ol
CID 11303939
tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 10003991

Frequently Asked Questions

What is the IUPAC name of (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one?
The IUPAC name of (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one (CID 102464729) is (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one.
What is the SMILES notation for (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one?
The canonical SMILES for (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one is CC(C)(C)[Si](OCCC/C=C/C(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one?
The InChIKey is MDQWSDBBIPOJJK-JFLMPSFJSA-N. The full InChI is InChI=1S/C44H58O3Si2/c1-43(2,3)48(39-28-16-9-17-29-39,40-30-18-10-19-31-40)46-36-24-8-7-14-26-38(45)27-15-13-25-37-47-49(44(4,5)6,41-32-20-11-21-33-41)42-34-22-12-23-35-42/h9-12,15-23,27-35H,7-8,13-14,24-26,36-37H2,1-6H3/b27-15+.
What are the key properties of (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one?
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one has a molecular weight of 691.12 g/mol, XLogP of 9.00, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one is sourced from PubChem (CID 102464729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).