2-propyl-3-triethoxysilylbutanedioic acid

C13H26O7Si — CID 23160205

IUPAC2-propyl-3-triethoxysilylbutanedioic acid
SMILESCCCC(C(=O)O)C(C(=O)O)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H26O7Si/c1-5-9-10(12(14)15)11(13(16)17)21(18-6-2,19-7-3)20-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGAJIEPSGIJENNU-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.99
Rot. Bonds12

About 2-propyl-3-triethoxysilylbutanedioic acid

2-propyl-3-triethoxysilylbutanedioic acid (PubChem CID 23160205) has the molecular formula C13H26O7Si and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-propyl-3-triethoxysilylbutanedioic acid.

Molecular Properties

Compound Name2-propyl-3-triethoxysilylbutanedioic acid
PubChem CID23160205
Molecular FormulaC13H26O7Si
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-propyl-3-triethoxysilylbutanedioic acid
SMILESCCCC(C(=O)O)C(C(=O)O)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H26O7Si/c1-5-9-10(12(14)15)11(13(16)17)21(18-6-2,19-7-3)20-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGAJIEPSGIJENNU-UHFFFAOYSA-N
XLogP1.99
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-propyl-3-triethoxysilylbutanedioic acid?
The IUPAC name of 2-propyl-3-triethoxysilylbutanedioic acid (CID 23160205) is 2-propyl-3-triethoxysilylbutanedioic acid.
What is the SMILES notation for 2-propyl-3-triethoxysilylbutanedioic acid?
The canonical SMILES for 2-propyl-3-triethoxysilylbutanedioic acid is CCCC(C(=O)O)C(C(=O)O)[Si](OCC)(OCC)OCC.
What is the InChIKey of 2-propyl-3-triethoxysilylbutanedioic acid?
The InChIKey is GAJIEPSGIJENNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O7Si/c1-5-9-10(12(14)15)11(13(16)17)21(18-6-2,19-7-3)20-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-propyl-3-triethoxysilylbutanedioic acid?
2-propyl-3-triethoxysilylbutanedioic acid has a molecular weight of 322.43 g/mol, XLogP of 1.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-triethoxysilylbutanedioic acid is sourced from PubChem (CID 23160205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).