butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate

C28H46O3Si — CID 175900492

IUPACbutyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate
SMILESCCC=CCCC=CC=CC=CCCC=CCC=CCC(O[SiH](C)C)C(=O)OCCCC
InChIInChI=1S/C28H46O3Si/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31-32(3)4)28(29)30-26-8-6-2/h7,9,12-17,20-21,23-24,27,32H,5-6,8,10-11,18-19,22,25-26H2,1-4H3
InChIKeyWEHUZOHFJMGDDT-UHFFFAOYSA-N
MW458.76 g/mol
LogP7.79
Rot. Bonds19

About butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate

butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 175900492) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

Compound Namebutyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate
PubChem CID175900492
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Namebutyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate
SMILESCCC=CCCC=CC=CC=CCCC=CCC=CCC(O[SiH](C)C)C(=O)OCCCC
InChIInChI=1S/C28H46O3Si/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31-32(3)4)28(29)30-26-8-6-2/h7,9,12-17,20-21,23-24,27,32H,5-6,8,10-11,18-19,22,25-26H2,1-4H3
InChIKeyWEHUZOHFJMGDDT-UHFFFAOYSA-N
XLogP7.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate?
The IUPAC name of butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate (CID 175900492) is butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate.
What is the SMILES notation for butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate?
The canonical SMILES for butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate is CCC=CCCC=CC=CC=CCCC=CCC=CCC(O[SiH](C)C)C(=O)OCCCC.
What is the InChIKey of butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate?
The InChIKey is WEHUZOHFJMGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31-32(3)4)28(29)30-26-8-6-2/h7,9,12-17,20-21,23-24,27,32H,5-6,8,10-11,18-19,22,25-26H2,1-4H3.
What are the key properties of butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate?
butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 458.76 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-dimethylsilyloxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 175900492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).