dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate

C16H26O4Si — CID 11243850

IUPACdimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)C[Si](C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4Si/c1-8-10-16(14(17)19-3,15(18)20-4)11-9-13(2)12-21(5,6)7/h1,9H,10-12H2,2-7H3/b13-9+
InChIKeyZGDGIOSHLSBCFD-UKTHLTGXSA-N
MW310.47 g/mol
LogP3.02
Rot. Bonds7

About dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 11243850) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID11243850
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Namedimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)C[Si](C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4Si/c1-8-10-16(14(17)19-3,15(18)20-4)11-9-13(2)12-21(5,6)7/h1,9H,10-12H2,2-7H3/b13-9+
InChIKeyZGDGIOSHLSBCFD-UKTHLTGXSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate (CID 11243850) is dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)C[Si](C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is ZGDGIOSHLSBCFD-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-8-10-16(14(17)19-3,15(18)20-4)11-9-13(2)12-21(5,6)7/h1,9H,10-12H2,2-7H3/b13-9+.
What are the key properties of dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 310.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11243850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).