tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate

C29H56O8Si2 — CID 158424677

IUPACtert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)COC(=O)C1C[Si](C)(C)O[Si](C)(C)C1
InChIInChI=1S/C13H28O3Si2.C10H20O2.C6H8O3/c1-7-11(2)8-15-13(14)12-9-17(3,4)16-18(5,6)10-12;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)6(8)9-5(3)7/h11-12H,7-10H2,1-6H3;7H2,1-6H3;3-4H,1-2H3
InChIKeyHAXGFMIZFBBZOF-UHFFFAOYSA-N
MW588.93 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate

tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate (PubChem CID 158424677) has the molecular formula C29H56O8Si2 and a molecular weight of 588.93 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
PubChem CID158424677
Molecular FormulaC29H56O8Si2
Molecular Weight588.93 g/mol
Exact Mass588.35
IUPAC Nametert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)COC(=O)C1C[Si](C)(C)O[Si](C)(C)C1
InChIInChI=1S/C13H28O3Si2.C10H20O2.C6H8O3/c1-7-11(2)8-15-13(14)12-9-17(3,4)16-18(5,6)10-12;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)6(8)9-5(3)7/h11-12H,7-10H2,1-6H3;7H2,1-6H3;3-4H,1-2H3
InChIKeyHAXGFMIZFBBZOF-UHFFFAOYSA-N
XLogP6.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2,2-dimethyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822625
butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate
CID 158669029
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59090093
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
2-(2-oxooxan-4-yl)butan-2-yl 2,2-dimethylbutanoate
CID 23561942
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
CID 158182457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate (CID 158424677) is tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate is CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)COC(=O)C1C[Si](C)(C)O[Si](C)(C)C1.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate?
The InChIKey is HAXGFMIZFBBZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3Si2.C10H20O2.C6H8O3/c1-7-11(2)8-15-13(14)12-9-17(3,4)16-18(5,6)10-12;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)6(8)9-5(3)7/h11-12H,7-10H2,1-6H3;7H2,1-6H3;3-4H,1-2H3.
What are the key properties of tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate?
tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate has a molecular weight of 588.93 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate is sourced from PubChem (CID 158424677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).