dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate

C21H38O5Si2 — CID 102313793

IUPACdimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C#C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si2/c1-12-14-21(18(22)24-5,19(23)25-6)17(13-15-27(7,8)9)16-26-28(10,11)20(2,3)4/h12,17H,1,14,16H2,2-11H3
InChIKeyQSRZYDCMFLYCLN-UHFFFAOYSA-N
MW426.70 g/mol
LogP4.41
Rot. Bonds8

About dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate

dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate (PubChem CID 102313793) has the molecular formula C21H38O5Si2 and a molecular weight of 426.70 g/mol. Its IUPAC name is dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate
PubChem CID102313793
Molecular FormulaC21H38O5Si2
Molecular Weight426.70 g/mol
Exact Mass426.23
IUPAC Namedimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C#C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si2/c1-12-14-21(18(22)24-5,19(23)25-6)17(13-15-27(7,8)9)16-26-28(10,11)20(2,3)4/h12,17H,1,14,16H2,2-11H3
InChIKeyQSRZYDCMFLYCLN-UHFFFAOYSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate (CID 102313793) is dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(C#C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate?
The InChIKey is QSRZYDCMFLYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5Si2/c1-12-14-21(18(22)24-5,19(23)25-6)17(13-15-27(7,8)9)16-26-28(10,11)20(2,3)4/h12,17H,1,14,16H2,2-11H3.
What are the key properties of dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate?
dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate has a molecular weight of 426.70 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102313793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).