1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one

C15H32O6Si — CID 58321068

IUPAC1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one
SMILESCCO[Si](CCCCC(=O)CC(CO)CO)(OCC)OCC
InChIInChI=1S/C15H32O6Si/c1-4-19-22(20-5-2,21-6-3)10-8-7-9-15(18)11-14(12-16)13-17/h14,16-17H,4-13H2,1-3H3
InChIKeyMDXLBXKEAGAMDE-UHFFFAOYSA-N
MW336.50 g/mol
LogP1.77
Rot. Bonds15

About 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one

1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one (PubChem CID 58321068) has the molecular formula C15H32O6Si and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one.

Molecular Properties

Compound Name1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one
PubChem CID58321068
Molecular FormulaC15H32O6Si
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one
SMILESCCO[Si](CCCCC(=O)CC(CO)CO)(OCC)OCC
InChIInChI=1S/C15H32O6Si/c1-4-19-22(20-5-2,21-6-3)10-8-7-9-15(18)11-14(12-16)13-17/h14,16-17H,4-13H2,1-3H3
InChIKeyMDXLBXKEAGAMDE-UHFFFAOYSA-N
XLogP1.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one?
The IUPAC name of 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one (CID 58321068) is 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one.
What is the SMILES notation for 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one?
The canonical SMILES for 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one is CCO[Si](CCCCC(=O)CC(CO)CO)(OCC)OCC.
What is the InChIKey of 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one?
The InChIKey is MDXLBXKEAGAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O6Si/c1-4-19-22(20-5-2,21-6-3)10-8-7-9-15(18)11-14(12-16)13-17/h14,16-17H,4-13H2,1-3H3.
What are the key properties of 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one?
1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one has a molecular weight of 336.50 g/mol, XLogP of 1.77, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(hydroxymethyl)-8-triethoxysilyloctan-4-one is sourced from PubChem (CID 58321068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).