3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione

C12H16O3Si — CID 10537797

IUPAC3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C#C[Si](C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H16O3Si/c1-8(2)15-12-9(10(13)11(12)14)6-7-16(3,4)5/h8H,1-5H3
InChIKeyWXPRHAQZPRPHKC-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.30
Rot. Bonds2

About 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione

3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione (PubChem CID 10537797) has the molecular formula C12H16O3Si and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione
PubChem CID10537797
Molecular FormulaC12H16O3Si
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C#C[Si](C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H16O3Si/c1-8(2)15-12-9(10(13)11(12)14)6-7-16(3,4)5/h8H,1-5H3
InChIKeyWXPRHAQZPRPHKC-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione (CID 10537797) is 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione is CC(C)Oc1c(C#C[Si](C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione?
The InChIKey is WXPRHAQZPRPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3Si/c1-8(2)15-12-9(10(13)11(12)14)6-7-16(3,4)5/h8H,1-5H3.
What are the key properties of 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione?
3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione has a molecular weight of 236.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10537797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).