methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate

C27H52O3Si — CID 86678084

IUPACmethyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h12-13,15-16,25H,8-11,14,17-24H2,1-7H3/b13-12-,16-15-
InChIKeyYLZXDNBBXHOHFO-QGLGPCELSA-N
MW452.80 g/mol
LogP8.75
Rot. Bonds18

About methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate

methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate (PubChem CID 86678084) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate.

Molecular Properties

Compound Namemethyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
PubChem CID86678084
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Namemethyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h12-13,15-16,25H,8-11,14,17-24H2,1-7H3/b13-12-,16-15-
InChIKeyYLZXDNBBXHOHFO-QGLGPCELSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
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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Related Compounds

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
[tert-butyl(dimethyl)silyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 91697184
methyl 16-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526817
[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate
CID 174059908
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 162391434
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
CID 45101778
(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol
CID 125481290
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate?
The IUPAC name of methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate (CID 86678084) is methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate.
What is the SMILES notation for methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate?
The canonical SMILES for methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate?
The InChIKey is YLZXDNBBXHOHFO-QGLGPCELSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h12-13,15-16,25H,8-11,14,17-24H2,1-7H3/b13-12-,16-15-.
What are the key properties of methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate?
methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate has a molecular weight of 452.80 g/mol, XLogP of 8.75, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate is sourced from PubChem (CID 86678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).