13-trichlorosilyltridecyl but-2-eneperoxoate

C17H31Cl3O3Si — CID 174106306

IUPAC13-trichlorosilyltridecyl but-2-eneperoxoate
SMILESCC=CC(=O)OOCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl3O3Si/c1-2-14-17(21)23-22-15-12-10-8-6-4-3-5-7-9-11-13-16-24(18,19)20/h2,14H,3-13,15-16H2,1H3
InChIKeyZSYKJPXWXYLOHE-UHFFFAOYSA-N
MW417.88 g/mol
LogP6.98
Rot. Bonds16

About 13-trichlorosilyltridecyl but-2-eneperoxoate

13-trichlorosilyltridecyl but-2-eneperoxoate (PubChem CID 174106306) has the molecular formula C17H31Cl3O3Si and a molecular weight of 417.88 g/mol. Its IUPAC name is 13-trichlorosilyltridecyl but-2-eneperoxoate.

Molecular Properties

Compound Name13-trichlorosilyltridecyl but-2-eneperoxoate
PubChem CID174106306
Molecular FormulaC17H31Cl3O3Si
Molecular Weight417.88 g/mol
Exact Mass416.11
IUPAC Name13-trichlorosilyltridecyl but-2-eneperoxoate
SMILESCC=CC(=O)OOCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl3O3Si/c1-2-14-17(21)23-22-15-12-10-8-6-4-3-5-7-9-11-13-16-24(18,19)20/h2,14H,3-13,15-16H2,1H3
InChIKeyZSYKJPXWXYLOHE-UHFFFAOYSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 56.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-trichlorosilyltridecyl but-2-eneperoxoate?
The IUPAC name of 13-trichlorosilyltridecyl but-2-eneperoxoate (CID 174106306) is 13-trichlorosilyltridecyl but-2-eneperoxoate.
What is the SMILES notation for 13-trichlorosilyltridecyl but-2-eneperoxoate?
The canonical SMILES for 13-trichlorosilyltridecyl but-2-eneperoxoate is CC=CC(=O)OOCCCCCCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of 13-trichlorosilyltridecyl but-2-eneperoxoate?
The InChIKey is ZSYKJPXWXYLOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31Cl3O3Si/c1-2-14-17(21)23-22-15-12-10-8-6-4-3-5-7-9-11-13-16-24(18,19)20/h2,14H,3-13,15-16H2,1H3.
What are the key properties of 13-trichlorosilyltridecyl but-2-eneperoxoate?
13-trichlorosilyltridecyl but-2-eneperoxoate has a molecular weight of 417.88 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-trichlorosilyltridecyl but-2-eneperoxoate is sourced from PubChem (CID 174106306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).