methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate

C25H46O4Si — CID 90906389

IUPACmethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCC(=O)C(CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3
InChIKeyLFYMYHCFGBQKDV-UHFFFAOYSA-N
MW438.73 g/mol
LogP7.15
Rot. Bonds16

About methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate

methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate (PubChem CID 90906389) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
PubChem CID90906389
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCC(=O)C(CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3
InChIKeyLFYMYHCFGBQKDV-UHFFFAOYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 57.15
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate (CID 90906389) is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate.
What is the SMILES notation for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The canonical SMILES for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate is CCCCCCCCC(=O)C(CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The InChIKey is LFYMYHCFGBQKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3.
What are the key properties of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate has a molecular weight of 438.73 g/mol, XLogP of 7.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate is sourced from PubChem (CID 90906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).