tris(trimethylsilyl) butane-1,2,3-tricarboxylate

C16H34O6Si3 — CID 91749483

IUPACtris(trimethylsilyl) butane-1,2,3-tricarboxylate
SMILESCC(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C16H34O6Si3/c1-12(15(18)21-24(5,6)7)13(16(19)22-25(8,9)10)11-14(17)20-23(2,3)4/h12-13H,11H2,1-10H3
InChIKeyZIBWAZOBHCXEOD-UHFFFAOYSA-N
MW406.70 g/mol
LogP3.76
Rot. Bonds8

About tris(trimethylsilyl) butane-1,2,3-tricarboxylate

tris(trimethylsilyl) butane-1,2,3-tricarboxylate (PubChem CID 91749483) has the molecular formula C16H34O6Si3 and a molecular weight of 406.70 g/mol. Its IUPAC name is tris(trimethylsilyl) butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(trimethylsilyl) butane-1,2,3-tricarboxylate
PubChem CID91749483
Molecular FormulaC16H34O6Si3
Molecular Weight406.70 g/mol
Exact Mass406.17
IUPAC Nametris(trimethylsilyl) butane-1,2,3-tricarboxylate
SMILESCC(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C16H34O6Si3/c1-12(15(18)21-24(5,6)7)13(16(19)22-25(8,9)10)11-14(17)20-23(2,3)4/h12-13H,11H2,1-10H3
InChIKeyZIBWAZOBHCXEOD-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pentanedioic acid, 3-methyl-, bis(trimethylsilyl) ester
CID 521632
Tris(trimethylsilyl) 1,2,3-propanetricarboxylate
CID 530425
Pentanedioic acid, 2-methyl-, bis(trimethylsilyl) ester
CID 521643
Methyl [(isopropoxycarbonyl)disulfanyl]acetate
CID 523775
Pentanedioic acid, 3-methyl-, bis(tert-butyldimethylsilyl) ester
CID 552443
3-acetyl pentanedioic acid, TMS ester
CID 91749506
3-isopropyl pentanedioic acid, TMS ester
CID 91749507
Methylcitric acid, TBDMS # 1
CID 91752642
Pentanedioic acid, 2,2,3-trimethyl-, bis(trimethylsilyl) ester
CID 552453
Glutaric acid, 3-ethyl-, bis(trimethylsilyl) ester
CID 553042

Frequently Asked Questions

What is the IUPAC name of tris(trimethylsilyl) butane-1,2,3-tricarboxylate?
The IUPAC name of tris(trimethylsilyl) butane-1,2,3-tricarboxylate (CID 91749483) is tris(trimethylsilyl) butane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(trimethylsilyl) butane-1,2,3-tricarboxylate?
The canonical SMILES for tris(trimethylsilyl) butane-1,2,3-tricarboxylate is CC(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C.
What is the InChIKey of tris(trimethylsilyl) butane-1,2,3-tricarboxylate?
The InChIKey is ZIBWAZOBHCXEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6Si3/c1-12(15(18)21-24(5,6)7)13(16(19)22-25(8,9)10)11-14(17)20-23(2,3)4/h12-13H,11H2,1-10H3.
What are the key properties of tris(trimethylsilyl) butane-1,2,3-tricarboxylate?
tris(trimethylsilyl) butane-1,2,3-tricarboxylate has a molecular weight of 406.70 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trimethylsilyl) butane-1,2,3-tricarboxylate is sourced from PubChem (CID 91749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).