methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate

C48H95BrO3Si — CID 90830910

IUPACmethyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate
SMILESCCCCCCCCCCCC=CC[C@](Br)(O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C48H95BrO3Si/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45(46(50)51-6)48(49,52-53(7,8)47(3,4)5)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h40,42,45H,9-39,41,43-44H2,1-8H3/t45-,48+/m1/s1
InChIKeyQDUMYHYYUFQMOK-RISBXJSMSA-N
MW828.27 g/mol
LogP17.75
Rot. Bonds39

About methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate

methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate (PubChem CID 90830910) has the molecular formula C48H95BrO3Si and a molecular weight of 828.27 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate
PubChem CID90830910
Molecular FormulaC48H95BrO3Si
Molecular Weight828.27 g/mol
Exact Mass826.62
IUPAC Namemethyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate
SMILESCCCCCCCCCCCC=CC[C@](Br)(O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C48H95BrO3Si/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45(46(50)51-6)48(49,52-53(7,8)47(3,4)5)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h40,42,45H,9-39,41,43-44H2,1-8H3/t45-,48+/m1/s1
InChIKeyQDUMYHYYUFQMOK-RISBXJSMSA-N
XLogP17.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.27
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate with MolForge

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Related Compounds

(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
CID 141433341
methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
CID 86678084
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
(Z)-2-tert-butyloctadec-9-enamide
CID 139385050
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
[tert-butyl(dimethyl)silyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 91697184
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate (CID 90830910) is methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate is CCCCCCCCCCCC=CC[C@](Br)(O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate?
The InChIKey is QDUMYHYYUFQMOK-RISBXJSMSA-N. The full InChI is InChI=1S/C48H95BrO3Si/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45(46(50)51-6)48(49,52-53(7,8)47(3,4)5)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h40,42,45H,9-39,41,43-44H2,1-8H3/t45-,48+/m1/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate?
methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate has a molecular weight of 828.27 g/mol, XLogP of 17.75, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-bromo-1-[tert-butyl(dimethyl)silyl]oxypentadec-3-enyl]hexacosanoate is sourced from PubChem (CID 90830910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).