4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one

C25H54O7Si2 — CID 87593228

IUPAC4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one
SMILESCCCC(CC)(C(=O)C(CC)(CCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC
InChIInChI=1S/C25H54O7Si2/c1-11-21-24(13-3,33(27-15-5,28-16-6)29-17-7)23(26)25(14-4,22-12-2)34(30-18-8,31-19-9)32-20-10/h11-22H2,1-10H3
InChIKeyNRGUXMMXYUVIAZ-UHFFFAOYSA-N
MW522.87 g/mol
LogP6.55
Rot. Bonds22

About 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one

4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one (PubChem CID 87593228) has the molecular formula C25H54O7Si2 and a molecular weight of 522.87 g/mol. Its IUPAC name is 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one.

Molecular Properties

Compound Name4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one
PubChem CID87593228
Molecular FormulaC25H54O7Si2
Molecular Weight522.87 g/mol
Exact Mass522.34
IUPAC Name4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one
SMILESCCCC(CC)(C(=O)C(CC)(CCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC
InChIInChI=1S/C25H54O7Si2/c1-11-21-24(13-3,33(27-15-5,28-16-6)29-17-7)23(26)25(14-4,22-12-2)34(30-18-8,31-19-9)32-20-10/h11-22H2,1-10H3
InChIKeyNRGUXMMXYUVIAZ-UHFFFAOYSA-N
XLogP6.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one?
The IUPAC name of 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one (CID 87593228) is 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one.
What is the SMILES notation for 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one?
The canonical SMILES for 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one is CCCC(CC)(C(=O)C(CC)(CCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC.
What is the InChIKey of 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one?
The InChIKey is NRGUXMMXYUVIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54O7Si2/c1-11-21-24(13-3,33(27-15-5,28-16-6)29-17-7)23(26)25(14-4,22-12-2)34(30-18-8,31-19-9)32-20-10/h11-22H2,1-10H3.
What are the key properties of 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one?
4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one has a molecular weight of 522.87 g/mol, XLogP of 6.55, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-4,6-bis(triethoxysilyl)nonan-5-one is sourced from PubChem (CID 87593228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).