dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C16H26O4Si — CID 102377340

IUPACdimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESC=CC(C)CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4Si/c1-8-13(2)12-16(14(17)19-3,15(18)20-4)10-9-11-21(5,6)7/h8,13H,1,10,12H2,2-7H3
InChIKeySIZNEAMAOUQATH-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.80
Rot. Bonds6

About dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate

dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 102377340) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate
PubChem CID102377340
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Namedimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESC=CC(C)CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4Si/c1-8-13(2)12-16(14(17)19-3,15(18)20-4)10-9-11-21(5,6)7/h8,13H,1,10,12H2,2-7H3
InChIKeySIZNEAMAOUQATH-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.80
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-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 102377340) is dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate is C=CC(C)CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The InChIKey is SIZNEAMAOUQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-8-13(2)12-16(14(17)19-3,15(18)20-4)10-9-11-21(5,6)7/h8,13H,1,10,12H2,2-7H3.
What are the key properties of dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 310.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylbut-3-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102377340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).