methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate

C26H50O4Si — CID 175527407

IUPACmethyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
SMILESCCCCC=CC(C(=O)CC(CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h19,21,23-24H,7-18,20,22H2,1-6H3
InChIKeyQAZBXYGSXKDXLU-UHFFFAOYSA-N
MW454.77 g/mol
LogP7.62
Rot. Bonds20

About methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate

methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate (PubChem CID 175527407) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate.

Molecular Properties

Compound Namemethyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
PubChem CID175527407
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Namemethyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
SMILESCCCCC=CC(C(=O)CC(CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h19,21,23-24H,7-18,20,22H2,1-6H3
InChIKeyQAZBXYGSXKDXLU-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The IUPAC name of methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate (CID 175527407) is methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate.
What is the SMILES notation for methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The canonical SMILES for methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate is CCCCC=CC(C(=O)CC(CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The InChIKey is QAZBXYGSXKDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h19,21,23-24H,7-18,20,22H2,1-6H3.
What are the key properties of methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate has a molecular weight of 454.77 g/mol, XLogP of 7.62, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate is sourced from PubChem (CID 175527407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).