methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate

C26H48O4Si — CID 12773789

IUPACmethyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate
SMILESCCCCCC(/C=C/CC(C/C=C\CCCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-9-10-13-19-24(30-31(7,8)26(3,4)5)20-16-18-23(22(2)27)17-14-11-12-15-21-25(28)29-6/h11,14,16,20,23-24H,9-10,12-13,15,17-19,21H2,1-8H3/b14-11-,20-16+
InChIKeyWDZLOEHKAPMDDH-XOLQDACBSA-N
MW452.75 g/mol
LogP7.40
Rot. Bonds16

About methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate

methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate (PubChem CID 12773789) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate.

Molecular Properties

Compound Namemethyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate
PubChem CID12773789
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Namemethyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate
SMILESCCCCCC(/C=C/CC(C/C=C\CCCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-9-10-13-19-24(30-31(7,8)26(3,4)5)20-16-18-23(22(2)27)17-14-11-12-15-21-25(28)29-6/h11,14,16,20,23-24H,9-10,12-13,15,17-19,21H2,1-8H3/b14-11-,20-16+
InChIKeyWDZLOEHKAPMDDH-XOLQDACBSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate?
The IUPAC name of methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate (CID 12773789) is methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate.
What is the SMILES notation for methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate?
The canonical SMILES for methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate is CCCCCC(/C=C/CC(C/C=C\CCCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate?
The InChIKey is WDZLOEHKAPMDDH-XOLQDACBSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-9-10-13-19-24(30-31(7,8)26(3,4)5)20-16-18-23(22(2)27)17-14-11-12-15-21-25(28)29-6/h11,14,16,20,23-24H,9-10,12-13,15,17-19,21H2,1-8H3/b14-11-,20-16+.
What are the key properties of methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate?
methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate has a molecular weight of 452.75 g/mol, XLogP of 7.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate is sourced from PubChem (CID 12773789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).