dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate

C18H30O4Si — CID 102455543

IUPACdimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/[Si](CC)(CC)CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H30O4Si/c1-7-11-13-18(16(19)21-5,17(20)22-6)14-12-15-23(8-2,9-3)10-4/h12,15H,8-10,13-14H2,1-6H3/b15-12+
InChIKeyKXNKAEUBWVRUGY-NTCAYCPXSA-N
MW338.52 g/mol
LogP3.73
Rot. Bonds9

About dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate (PubChem CID 102455543) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate
PubChem CID102455543
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/[Si](CC)(CC)CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H30O4Si/c1-7-11-13-18(16(19)21-5,17(20)22-6)14-12-15-23(8-2,9-3)10-4/h12,15H,8-10,13-14H2,1-6H3/b15-12+
InChIKeyKXNKAEUBWVRUGY-NTCAYCPXSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.73
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate (CID 102455543) is dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate is CC#CCC(C/C=C/[Si](CC)(CC)CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate?
The InChIKey is KXNKAEUBWVRUGY-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-7-11-13-18(16(19)21-5,17(20)22-6)14-12-15-23(8-2,9-3)10-4/h12,15H,8-10,13-14H2,1-6H3/b15-12+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate has a molecular weight of 338.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate is sourced from PubChem (CID 102455543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).