methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate

C26H52O4Si — CID 174447192

IUPACmethyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(O[Si](C)(C)C)C(CCCCCC)C(=O)OC
InChIInChI=1S/C26H52O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(27)22-25(30-31(4,5)6)24(26(28)29-3)21-19-12-10-8-2/h24-25H,7-22H2,1-6H3
InChIKeyLKISJZUZMIQOGM-UHFFFAOYSA-N
MW456.78 g/mol
LogP7.85
Rot. Bonds21

About methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate

methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate (PubChem CID 174447192) has the molecular formula C26H52O4Si and a molecular weight of 456.78 g/mol. Its IUPAC name is methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate.

Molecular Properties

Compound Namemethyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate
PubChem CID174447192
Molecular FormulaC26H52O4Si
Molecular Weight456.78 g/mol
Exact Mass456.36
IUPAC Namemethyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(O[Si](C)(C)C)C(CCCCCC)C(=O)OC
InChIInChI=1S/C26H52O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(27)22-25(30-31(4,5)6)24(26(28)29-3)21-19-12-10-8-2/h24-25H,7-22H2,1-6H3
InChIKeyLKISJZUZMIQOGM-UHFFFAOYSA-N
XLogP7.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 57.85
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate?
The IUPAC name of methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate (CID 174447192) is methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate.
What is the SMILES notation for methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate?
The canonical SMILES for methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate is CCCCCCCCCCCC(=O)CC(O[Si](C)(C)C)C(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate?
The InChIKey is LKISJZUZMIQOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(27)22-25(30-31(4,5)6)24(26(28)29-3)21-19-12-10-8-2/h24-25H,7-22H2,1-6H3.
What are the key properties of methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate?
methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate has a molecular weight of 456.78 g/mol, XLogP of 7.85, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-5-oxo-3-trimethylsilyloxyhexadecanoate is sourced from PubChem (CID 174447192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).