(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one

C13H18O2Si — CID 67113849

IUPAC(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
SMILESCC1(C#C[Si](C)(C)C)C=CC(=O)/C(=C/O)C1
InChIInChI=1S/C13H18O2Si/c1-13(7-8-16(2,3)4)6-5-12(15)11(9-13)10-14/h5-6,10,14H,9H2,1-4H3/b11-10+
InChIKeyDKSPIZMKKNXUFG-ZHACJKMWSA-N
MW234.37 g/mol
LogP2.84
Rot. Bonds

About (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one

(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one (PubChem CID 67113849) has the molecular formula C13H18O2Si and a molecular weight of 234.37 g/mol. Its IUPAC name is (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
PubChem CID67113849
Molecular FormulaC13H18O2Si
Molecular Weight234.37 g/mol
Exact Mass234.11
IUPAC Name(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
SMILESCC1(C#C[Si](C)(C)C)C=CC(=O)/C(=C/O)C1
InChIInChI=1S/C13H18O2Si/c1-13(7-8-16(2,3)4)6-5-12(15)11(9-13)10-14/h5-6,10,14H,9H2,1-4H3/b11-10+
InChIKeyDKSPIZMKKNXUFG-ZHACJKMWSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The IUPAC name of (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one (CID 67113849) is (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one.
What is the SMILES notation for (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The canonical SMILES for (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one is CC1(C#C[Si](C)(C)C)C=CC(=O)/C(=C/O)C1.
What is the InChIKey of (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The InChIKey is DKSPIZMKKNXUFG-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H18O2Si/c1-13(7-8-16(2,3)4)6-5-12(15)11(9-13)10-14/h5-6,10,14H,9H2,1-4H3/b11-10+.
What are the key properties of (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
(6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one has a molecular weight of 234.37 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(hydroxymethylidene)-4-methyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one is sourced from PubChem (CID 67113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).