diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate

C27H54O8Si2 — CID 87500443

IUPACdiethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C.CCOC(=O)C(C)C(C(=O)OCC)C(C)CC
InChIInChI=1S/C14H30O4Si2.C13H24O4/c1-9-17-13(15)11(19(3,4)5)12(20(6,7)8)14(16)18-10-2;1-6-9(4)11(13(15)17-8-3)10(5)12(14)16-7-2/h11-12H,9-10H2,1-8H3;9-11H,6-8H2,1-5H3
InChIKeyKIYDYFIBYPNAQQ-UHFFFAOYSA-N
MW562.89 g/mol
LogP5.94
Rot. Bonds14

About diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate

diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate (PubChem CID 87500443) has the molecular formula C27H54O8Si2 and a molecular weight of 562.89 g/mol. Its IUPAC name is diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate
PubChem CID87500443
Molecular FormulaC27H54O8Si2
Molecular Weight562.89 g/mol
Exact Mass562.34
IUPAC Namediethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C.CCOC(=O)C(C)C(C(=O)OCC)C(C)CC
InChIInChI=1S/C14H30O4Si2.C13H24O4/c1-9-17-13(15)11(19(3,4)5)12(20(6,7)8)14(16)18-10-2;1-6-9(4)11(13(15)17-8-3)10(5)12(14)16-7-2/h11-12H,9-10H2,1-8H3;9-11H,6-8H2,1-5H3
InChIKeyKIYDYFIBYPNAQQ-UHFFFAOYSA-N
XLogP5.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate?
The IUPAC name of diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate (CID 87500443) is diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate.
What is the SMILES notation for diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate?
The canonical SMILES for diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate is CCOC(=O)C(C(C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C.CCOC(=O)C(C)C(C(=O)OCC)C(C)CC.
What is the InChIKey of diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate?
The InChIKey is KIYDYFIBYPNAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4Si2.C13H24O4/c1-9-17-13(15)11(19(3,4)5)12(20(6,7)8)14(16)18-10-2;1-6-9(4)11(13(15)17-8-3)10(5)12(14)16-7-2/h11-12H,9-10H2,1-8H3;9-11H,6-8H2,1-5H3.
What are the key properties of diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate?
diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate has a molecular weight of 562.89 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate is sourced from PubChem (CID 87500443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).