tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate

C24H48O6Si3 — CID 5379962

IUPACtris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCC(C)(C)[Si](C)(C)OC(=O)/C=C(/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si3/c1-22(2,3)31(10,11)28-19(25)16-18(21(27)30-33(14,15)24(7,8)9)17-20(26)29-32(12,13)23(4,5)6/h16H,17H2,1-15H3/b18-16-
InChIKeyIHNCVZAILQVPPN-VLGSPTGOSA-N
MW516.90 g/mol
LogP6.95
Rot. Bonds7

About tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate

tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5379962) has the molecular formula C24H48O6Si3 and a molecular weight of 516.90 g/mol. Its IUPAC name is tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5379962
Molecular FormulaC24H48O6Si3
Molecular Weight516.90 g/mol
Exact Mass516.28
IUPAC Nametris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCC(C)(C)[Si](C)(C)OC(=O)/C=C(/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si3/c1-22(2,3)31(10,11)28-19(25)16-18(21(27)30-33(14,15)24(7,8)9)17-20(26)29-32(12,13)23(4,5)6/h16H,17H2,1-15H3/b18-16-
InChIKeyIHNCVZAILQVPPN-VLGSPTGOSA-N
XLogP6.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Aconitic acid, TMS
CID 5366595
1-Propene-1,2,3-tricarboxylic acid, tris(trimethylsilyl) ester, (E)-
CID 5352948
2-Methylglutaconic acid, bis(trimethylsilyl) ester
CID 5353249
3-Methylglutaconic acid, bis(trimethylsilyl) ester
CID 5366596
Itaconic acid, TBDMS
CID 6428869
Aconitic acid, (E)-, 3TBDMS derivative
CID 20831117
3-Hydroxyhex-2-enedioic acid, tert-butyldimethylsilyl ether, bis(tert-butyldimethylsilyl) ester
CID 91745424
1,2,3-Tris(trimethylsilyl) 1-propene-1,2,3-tricarboxylate
CID 521697
3-Methylglutaconic acid, diTBDMS
CID 6430559
2-Pentenedioic acid, 3-methyl-, bis(trimethylsilyl) ester, (Z)-
CID 5366597
2-Pentenedioic acid, 3-methyl-, bis(tert-butyldimethylsilyl) ester
CID 5366777
2-Pentenedioic acid, 2-methyl-, bis(tert-butyldimethylsilyl) ester
CID 5366778

Frequently Asked Questions

What is the IUPAC name of tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 5379962) is tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate is CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is IHNCVZAILQVPPN-VLGSPTGOSA-N. The full InChI is InChI=1S/C24H48O6Si3/c1-22(2,3)31(10,11)28-19(25)16-18(21(27)30-33(14,15)24(7,8)9)17-20(26)29-32(12,13)23(4,5)6/h16H,17H2,1-15H3/b18-16-.
What are the key properties of tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 516.90 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[tert-butyl(dimethyl)silyl] (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5379962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).