2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid

C13H26O5Si — CID 19876652

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid
SMILESCC(CCC(C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O5Si/c1-9(18-19(5,6)13(2,3)4)7-8-10(11(14)15)12(16)17/h9-10H,7-8H2,1-6H3,(H,14,15)(H,16,17)
InChIKeyXNYKREUYAZHVEA-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.96
Rot. Bonds7

About 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid

2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid (PubChem CID 19876652) has the molecular formula C13H26O5Si and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid
PubChem CID19876652
Molecular FormulaC13H26O5Si
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid
SMILESCC(CCC(C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O5Si/c1-9(18-19(5,6)13(2,3)4)7-8-10(11(14)15)12(16)17/h9-10H,7-8H2,1-6H3,(H,14,15)(H,16,17)
InChIKeyXNYKREUYAZHVEA-UHFFFAOYSA-N
XLogP2.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid (CID 19876652) is 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid is CC(CCC(C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid?
The InChIKey is XNYKREUYAZHVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5Si/c1-9(18-19(5,6)13(2,3)4)7-8-10(11(14)15)12(16)17/h9-10H,7-8H2,1-6H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid has a molecular weight of 290.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxybutyl]propanedioic acid is sourced from PubChem (CID 19876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).