methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate

C35H54O3Si — CID 15287972

IUPACmethyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H54O3Si/c1-35(2,3)39(32-26-20-18-21-27-32,33-28-22-19-23-29-33)38-31-25-17-15-13-11-9-7-5-6-8-10-12-14-16-24-30-34(36)37-4/h5-6,18-23,26-29H,7-17,24-25,30-31H2,1-4H3/b6-5-
InChIKeyAMCVRKBYAJQFNQ-WAYWQWQTSA-N
MW550.90 g/mol
LogP8.75
Rot. Bonds20

About methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate

methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate (PubChem CID 15287972) has the molecular formula C35H54O3Si and a molecular weight of 550.90 g/mol. Its IUPAC name is methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate
PubChem CID15287972
Molecular FormulaC35H54O3Si
Molecular Weight550.90 g/mol
Exact Mass550.38
IUPAC Namemethyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H54O3Si/c1-35(2,3)39(32-26-20-18-21-27-32,33-28-22-19-23-29-33)38-31-25-17-15-13-11-9-7-5-6-8-10-12-14-16-24-30-34(36)37-4/h5-6,18-23,26-29H,7-17,24-25,30-31H2,1-4H3/b6-5-
InChIKeyAMCVRKBYAJQFNQ-WAYWQWQTSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 58.75
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate?
The IUPAC name of methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate (CID 15287972) is methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate?
The canonical SMILES for methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate is COC(=O)CCCCCCC/C=C\CCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate?
The InChIKey is AMCVRKBYAJQFNQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C35H54O3Si/c1-35(2,3)39(32-26-20-18-21-27-32,33-28-22-19-23-29-33)38-31-25-17-15-13-11-9-7-5-6-8-10-12-14-16-24-30-34(36)37-4/h5-6,18-23,26-29H,7-17,24-25,30-31H2,1-4H3/b6-5-.
What are the key properties of methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate?
methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate has a molecular weight of 550.90 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate is sourced from PubChem (CID 15287972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).