3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione

C21H44O8Si2 — CID 86093852

IUPAC3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione
SMILESCCO[Si](CCC(CC(C(C)=O)C(C)=O)[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H44O8Si2/c1-9-24-30(25-10-2,26-11-3)16-15-20(17-21(18(7)22)19(8)23)31(27-12-4,28-13-5)29-14-6/h20-21H,9-17H2,1-8H3
InChIKeyMJOCPJNGMSSZBT-UHFFFAOYSA-N
MW480.75 g/mol
LogP4.03
Rot. Bonds20

About 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione

3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione (PubChem CID 86093852) has the molecular formula C21H44O8Si2 and a molecular weight of 480.75 g/mol. Its IUPAC name is 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione
PubChem CID86093852
Molecular FormulaC21H44O8Si2
Molecular Weight480.75 g/mol
Exact Mass480.26
IUPAC Name3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione
SMILESCCO[Si](CCC(CC(C(C)=O)C(C)=O)[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H44O8Si2/c1-9-24-30(25-10-2,26-11-3)16-15-20(17-21(18(7)22)19(8)23)31(27-12-4,28-13-5)29-14-6/h20-21H,9-17H2,1-8H3
InChIKeyMJOCPJNGMSSZBT-UHFFFAOYSA-N
XLogP4.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione?
The IUPAC name of 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione (CID 86093852) is 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione.
What is the SMILES notation for 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione?
The canonical SMILES for 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione is CCO[Si](CCC(CC(C(C)=O)C(C)=O)[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione?
The InChIKey is MJOCPJNGMSSZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O8Si2/c1-9-24-30(25-10-2,26-11-3)16-15-20(17-21(18(7)22)19(8)23)31(27-12-4,28-13-5)29-14-6/h20-21H,9-17H2,1-8H3.
What are the key properties of 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione?
3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione has a molecular weight of 480.75 g/mol, XLogP of 4.03, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(triethoxysilyl)butyl]pentane-2,4-dione is sourced from PubChem (CID 86093852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).