ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate

C19H38O4Si — CID 58165753

IUPACethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate
SMILESCCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H38O4Si/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5/h9-15H2,1-8H3
InChIKeyMXUBORDNPJRCDB-UHFFFAOYSA-N
MW358.60 g/mol
LogP5.12
Rot. Bonds11

About ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate

ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate (PubChem CID 58165753) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate
PubChem CID58165753
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Nameethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate
SMILESCCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H38O4Si/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5/h9-15H2,1-8H3
InChIKeyMXUBORDNPJRCDB-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.12
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate?
The IUPAC name of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate (CID 58165753) is ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate.
What is the SMILES notation for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate?
The canonical SMILES for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate is CCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate?
The InChIKey is MXUBORDNPJRCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5/h9-15H2,1-8H3.
What are the key properties of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate?
ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate has a molecular weight of 358.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate is sourced from PubChem (CID 58165753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).