2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid

C20H36O7Si3 — CID 165367054

IUPAC2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid
SMILESC[Si](C)(C)O[Si](C)(CCCOCCOC(=O)c1ccccc1C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C20H36O7Si3/c1-28(2,3)26-30(7,27-29(4,5)6)16-10-13-24-14-15-25-20(23)18-12-9-8-11-17(18)19(21)22/h8-9,11-12H,10,13-16H2,1-7H3,(H,21,22)
InChIKeyZWOJFRNFYWNFOW-UHFFFAOYSA-N
MW472.76 g/mol
LogP4.72
Rot. Bonds13

About 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid

2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid (PubChem CID 165367054) has the molecular formula C20H36O7Si3 and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid
PubChem CID165367054
Molecular FormulaC20H36O7Si3
Molecular Weight472.76 g/mol
Exact Mass472.18
IUPAC Name2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid
SMILESC[Si](C)(C)O[Si](C)(CCCOCCOC(=O)c1ccccc1C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C20H36O7Si3/c1-28(2,3)26-30(7,27-29(4,5)6)16-10-13-24-14-15-25-20(23)18-12-9-8-11-17(18)19(21)22/h8-9,11-12H,10,13-16H2,1-7H3,(H,21,22)
InChIKeyZWOJFRNFYWNFOW-UHFFFAOYSA-N
XLogP4.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid (CID 165367054) is 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid is C[Si](C)(C)O[Si](C)(CCCOCCOC(=O)c1ccccc1C(=O)O)O[Si](C)(C)C.
What is the InChIKey of 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid?
The InChIKey is ZWOJFRNFYWNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7Si3/c1-28(2,3)26-30(7,27-29(4,5)6)16-10-13-24-14-15-25-20(23)18-12-9-8-11-17(18)19(21)22/h8-9,11-12H,10,13-16H2,1-7H3,(H,21,22).
What are the key properties of 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid?
2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid has a molecular weight of 472.76 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 165367054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).