methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate

C27H38O3Si — CID 138982536

IUPACmethyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate
SMILESCC[C@H](/C=C/C#CCC#CCC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-8-25(30-31(6,7)27(2,3)4)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26(28)29-5/h21,23,25H,8-9,14-15,20,22,24H2,1-7H3/b23-21+/t25-/m1/s1
InChIKeyDUPOQLQNIGNCNL-XTAOWTACSA-N
MW438.68 g/mol
LogP5.87
Rot. Bonds7

About methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate

methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate (PubChem CID 138982536) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate.

Molecular Properties

Compound Namemethyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate
PubChem CID138982536
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Namemethyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate
SMILESCC[C@H](/C=C/C#CCC#CCC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-8-25(30-31(6,7)27(2,3)4)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26(28)29-5/h21,23,25H,8-9,14-15,20,22,24H2,1-7H3/b23-21+/t25-/m1/s1
InChIKeyDUPOQLQNIGNCNL-XTAOWTACSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.87
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
methyl (5E,7Z)-7-tri(propan-2-yl)silyloxynona-5,7-dienoate
CID 11688696
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
(5e)-7-(t-Butyl-dimethyl-silanyloxy)-dodec-5-en-3-ynoic acid
CID 129852182
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
CID 134887278
ethyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxydec-3-en-5-ynoate
CID 134887280
methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
CID 134901302
methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
CID 134976599
methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
CID 134980391
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyundec-4-en-6-ynoate
CID 135016356
(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
CID 135063112

Frequently Asked Questions

What is the IUPAC name of methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate?
The IUPAC name of methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate (CID 138982536) is methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate.
What is the SMILES notation for methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate?
The canonical SMILES for methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate is CC[C@H](/C=C/C#CCC#CCC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate?
The InChIKey is DUPOQLQNIGNCNL-XTAOWTACSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-8-25(30-31(6,7)27(2,3)4)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26(28)29-5/h21,23,25H,8-9,14-15,20,22,24H2,1-7H3/b23-21+/t25-/m1/s1.
What are the key properties of methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate?
methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate has a molecular weight of 438.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicos-16-en-5,8,11,14-tetraynoate is sourced from PubChem (CID 138982536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).