ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate

C28H40O3Si — CID 11282409

IUPACethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C(/C)CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40O3Si/c1-7-30-27(29)21-23(2)15-14-16-24(3)22-31-32(28(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-21,24H,7,14-16,22H2,1-6H3/b23-21-
InChIKeyFICFYQAPYOSDNO-LNVKXUELSA-N
MW452.71 g/mol
LogP5.88
Rot. Bonds11

About ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate

ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate (PubChem CID 11282409) has the molecular formula C28H40O3Si and a molecular weight of 452.71 g/mol. Its IUPAC name is ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate
PubChem CID11282409
Molecular FormulaC28H40O3Si
Molecular Weight452.71 g/mol
Exact Mass452.27
IUPAC Nameethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C(/C)CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40O3Si/c1-7-30-27(29)21-23(2)15-14-16-24(3)22-31-32(28(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-21,24H,7,14-16,22H2,1-6H3/b23-21-
InChIKeyFICFYQAPYOSDNO-LNVKXUELSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate?
The IUPAC name of ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate (CID 11282409) is ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate?
The canonical SMILES for ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate is CCOC(=O)/C=C(/C)CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate?
The InChIKey is FICFYQAPYOSDNO-LNVKXUELSA-N. The full InChI is InChI=1S/C28H40O3Si/c1-7-30-27(29)21-23(2)15-14-16-24(3)22-31-32(28(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-21,24H,7,14-16,22H2,1-6H3/b23-21-.
What are the key properties of ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate?
ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate has a molecular weight of 452.71 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate is sourced from PubChem (CID 11282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).