[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate

C28H52O6Si2 — CID 59897759

IUPAC[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
SMILESCCC(C)(C(=O)OC(C)(C(C)(C)C(C)(C)[Si](C)(C)C)[Si](C)(C)C)C1C(=O)OC(=O)C1C1CCOC1C
InChIInChI=1S/C28H52O6Si2/c1-15-27(7,21-20(22(29)33-23(21)30)19-16-17-32-18(19)2)24(31)34-28(8,36(12,13)14)25(3,4)26(5,6)35(9,10)11/h18-21H,15-17H2,1-14H3
InChIKeyJAXHYEJHNBEFCF-UHFFFAOYSA-N
MW540.89 g/mol
LogP6.47
Rot. Bonds9

About [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate

[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate (PubChem CID 59897759) has the molecular formula C28H52O6Si2 and a molecular weight of 540.89 g/mol. Its IUPAC name is [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate.

Molecular Properties

Compound Name[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
PubChem CID59897759
Molecular FormulaC28H52O6Si2
Molecular Weight540.89 g/mol
Exact Mass540.33
IUPAC Name[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
SMILESCCC(C)(C(=O)OC(C)(C(C)(C)C(C)(C)[Si](C)(C)C)[Si](C)(C)C)C1C(=O)OC(=O)C1C1CCOC1C
InChIInChI=1S/C28H52O6Si2/c1-15-27(7,21-20(22(29)33-23(21)30)19-16-17-32-18(19)2)24(31)34-28(8,36(12,13)14)25(3,4)26(5,6)35(9,10)11/h18-21H,15-17H2,1-14H3
InChIKeyJAXHYEJHNBEFCF-UHFFFAOYSA-N
XLogP6.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 6-O-(4-methyl-4-trimethylsilylpentyl) 2-O-(2,2,3,3-tetrafluoropropyl) 4-acetyloxy-1,4-dimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,6-tricarboxylate
CID 57683885
2-Methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
CID 20580298
3-[2-(1-Hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580310
3-[2-[3-(4,4-Dimethyl-2-oxooxolan-3-yl)-3-hydroperoxy-2-methylpropyl]-3-hydroperoxy-4,4-dimethylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580311
3-[5-(5,5-Dimethyl-2-oxooxolan-3-yl)-5-hydroperoxy-2-[hydroperoxy-(4-methyl-2-oxooxan-4-yl)methyl]-4-methylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580315
1,3-Bis(trimethylsilyl)propan-2-yl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate
CID 20661382
1,3-Bis(trimethylsilyl)propan-2-yl 2,2-dimethyl-3-[4-(3-methyloxolan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20754308
1,3-Bis(trimethylsilyl)propan-2-yl 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20754309
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754310
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyloxolan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754311
2-[1-[4-[2-Methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propan-2-yloxy]ethyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822614
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822615

Frequently Asked Questions

What is the IUPAC name of [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate?
The IUPAC name of [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate (CID 59897759) is [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate.
What is the SMILES notation for [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate?
The canonical SMILES for [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate is CCC(C)(C(=O)OC(C)(C(C)(C)C(C)(C)[Si](C)(C)C)[Si](C)(C)C)C1C(=O)OC(=O)C1C1CCOC1C.
What is the InChIKey of [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate?
The InChIKey is JAXHYEJHNBEFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6Si2/c1-15-27(7,21-20(22(29)33-23(21)30)19-16-17-32-18(19)2)24(31)34-28(8,36(12,13)14)25(3,4)26(5,6)35(9,10)11/h18-21H,15-17H2,1-14H3.
What are the key properties of [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate?
[3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate has a molecular weight of 540.89 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4-trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate is sourced from PubChem (CID 59897759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).