ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate

C31H46O3Si — CID 169097971

IUPACethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O3Si/c1-5-33-30(32)26-20-12-10-8-6-7-9-11-13-21-27-34-35(31(2,3)4,28-22-16-14-17-23-28)29-24-18-15-19-25-29/h14-20,22-26H,5-13,21,27H2,1-4H3/b26-20+
InChIKeyXOPBDCUHXOHMMG-LHLOQNFPSA-N
MW494.79 g/mol
LogP7.19
Rot. Bonds16

About ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate

ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate (PubChem CID 169097971) has the molecular formula C31H46O3Si and a molecular weight of 494.79 g/mol. Its IUPAC name is ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
PubChem CID169097971
Molecular FormulaC31H46O3Si
Molecular Weight494.79 g/mol
Exact Mass494.32
IUPAC Nameethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O3Si/c1-5-33-30(32)26-20-12-10-8-6-7-9-11-13-21-27-34-35(31(2,3)4,28-22-16-14-17-23-28)29-24-18-15-19-25-29/h14-20,22-26H,5-13,21,27H2,1-4H3/b26-20+
InChIKeyXOPBDCUHXOHMMG-LHLOQNFPSA-N
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 57.19
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

(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090
tert-butyl-(6-chlorohex-4-enoxy)-diphenylsilane
CID 71404440
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate?
The IUPAC name of ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate (CID 169097971) is ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate.
What is the SMILES notation for ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate?
The canonical SMILES for ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate is CCOC(=O)/C=C/CCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate?
The InChIKey is XOPBDCUHXOHMMG-LHLOQNFPSA-N. The full InChI is InChI=1S/C31H46O3Si/c1-5-33-30(32)26-20-12-10-8-6-7-9-11-13-21-27-34-35(31(2,3)4,28-22-16-14-17-23-28)29-24-18-15-19-25-29/h14-20,22-26H,5-13,21,27H2,1-4H3/b26-20+.
What are the key properties of ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate?
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate has a molecular weight of 494.79 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate is sourced from PubChem (CID 169097971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).