bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate

C24H50O5Si3 — CID 91745424

IUPACbis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate
SMILESCC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O5Si3/c1-22(2,3)30(10,11)27-19(18-21(26)29-32(14,15)24(7,8)9)16-17-20(25)28-31(12,13)23(4,5)6/h18H,16-17H2,1-15H3/b19-18-
InChIKeyGUPFIUAINOTFTQ-HNENSFHCSA-N
MW502.92 g/mol
LogP7.77
Rot. Bonds8

About bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate

bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate (PubChem CID 91745424) has the molecular formula C24H50O5Si3 and a molecular weight of 502.92 g/mol. Its IUPAC name is bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate.

Molecular Properties

Compound Namebis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate
PubChem CID91745424
Molecular FormulaC24H50O5Si3
Molecular Weight502.92 g/mol
Exact Mass502.30
IUPAC Namebis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate
SMILESCC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O5Si3/c1-22(2,3)30(10,11)27-19(18-21(26)29-32(14,15)24(7,8)9)16-17-20(25)28-31(12,13)23(4,5)6/h18H,16-17H2,1-15H3/b19-18-
InChIKeyGUPFIUAINOTFTQ-HNENSFHCSA-N
XLogP7.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Aconitic acid, (Z)-, 3TBDMS derivative
CID 5379962
Bis(trimethylsilyl)-3-[(trimethylsilyl)oxy]hex-2-enedioate
CID 6421159
Aconitic acid, (E)-, 3TBDMS derivative
CID 20831117
methyl (4R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 101885886
methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134950568
methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951089
methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951091
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068309
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068310
4-Pentenoic acid, 2-(1-oxopropyl), enol-bis-TMS, # 1
CID 5352353
Succinylacetone diTBDMS
CID 6430577
Succinylacetone, TMS
CID 91749620

Frequently Asked Questions

What is the IUPAC name of bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate?
The IUPAC name of bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate (CID 91745424) is bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate.
What is the SMILES notation for bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate?
The canonical SMILES for bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate is CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate?
The InChIKey is GUPFIUAINOTFTQ-HNENSFHCSA-N. The full InChI is InChI=1S/C24H50O5Si3/c1-22(2,3)30(10,11)27-19(18-21(26)29-32(14,15)24(7,8)9)16-17-20(25)28-31(12,13)23(4,5)6/h18H,16-17H2,1-15H3/b19-18-.
What are the key properties of bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate?
bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate has a molecular weight of 502.92 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[tert-butyl(dimethyl)silyl] (Z)-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enedioate is sourced from PubChem (CID 91745424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).