4,5-dibutyl-3-silyloxysilylphthalic acid

C16H26O5Si2 — CID 137327501

IUPAC4,5-dibutyl-3-silyloxysilylphthalic acid
SMILESCCCCc1cc(C(=O)O)c(C(=O)O)c([SiH2]O[SiH3])c1CCCC
InChIInChI=1S/C16H26O5Si2/c1-3-5-7-10-9-12(15(17)18)13(16(19)20)14(23-21-22)11(10)8-6-4-2/h9H,3-8,23H2,1-2,22H3,(H,17,18)(H,19,20)
InChIKeyBWPJOGNDSVFZOJ-UHFFFAOYSA-N
MW354.55 g/mol
LogP0.77
Rot. Bonds10

About 4,5-dibutyl-3-silyloxysilylphthalic acid

4,5-dibutyl-3-silyloxysilylphthalic acid (PubChem CID 137327501) has the molecular formula C16H26O5Si2 and a molecular weight of 354.55 g/mol. Its IUPAC name is 4,5-dibutyl-3-silyloxysilylphthalic acid.

Molecular Properties

Compound Name4,5-dibutyl-3-silyloxysilylphthalic acid
PubChem CID137327501
Molecular FormulaC16H26O5Si2
Molecular Weight354.55 g/mol
Exact Mass354.13
IUPAC Name4,5-dibutyl-3-silyloxysilylphthalic acid
SMILESCCCCc1cc(C(=O)O)c(C(=O)O)c([SiH2]O[SiH3])c1CCCC
InChIInChI=1S/C16H26O5Si2/c1-3-5-7-10-9-12(15(17)18)13(16(19)20)14(23-21-22)11(10)8-6-4-2/h9H,3-8,23H2,1-2,22H3,(H,17,18)(H,19,20)
InChIKeyBWPJOGNDSVFZOJ-UHFFFAOYSA-N
XLogP0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.55
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,5-dibutyl-3-silyloxysilylphthalic acid?
The IUPAC name of 4,5-dibutyl-3-silyloxysilylphthalic acid (CID 137327501) is 4,5-dibutyl-3-silyloxysilylphthalic acid.
What is the SMILES notation for 4,5-dibutyl-3-silyloxysilylphthalic acid?
The canonical SMILES for 4,5-dibutyl-3-silyloxysilylphthalic acid is CCCCc1cc(C(=O)O)c(C(=O)O)c([SiH2]O[SiH3])c1CCCC.
What is the InChIKey of 4,5-dibutyl-3-silyloxysilylphthalic acid?
The InChIKey is BWPJOGNDSVFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5Si2/c1-3-5-7-10-9-12(15(17)18)13(16(19)20)14(23-21-22)11(10)8-6-4-2/h9H,3-8,23H2,1-2,22H3,(H,17,18)(H,19,20).
What are the key properties of 4,5-dibutyl-3-silyloxysilylphthalic acid?
4,5-dibutyl-3-silyloxysilylphthalic acid has a molecular weight of 354.55 g/mol, XLogP of 0.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-3-silyloxysilylphthalic acid is sourced from PubChem (CID 137327501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).