4,4-diethoxy-1-phenylbut-2-yn-1-one

C14H16O3 — CID 12764992

IUPAC4,4-diethoxy-1-phenylbut-2-yn-1-one
SMILESCCOC(C#CC(=O)c1ccccc1)OCC
InChIInChI=1S/C14H16O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,14H,3-4H2,1-2H3
InChIKeyAJGMABZPFGGIII-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.27
Rot. Bonds5

About 4,4-diethoxy-1-phenylbut-2-yn-1-one

4,4-diethoxy-1-phenylbut-2-yn-1-one (PubChem CID 12764992) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4,4-diethoxy-1-phenylbut-2-yn-1-one.

Molecular Properties

Compound Name4,4-diethoxy-1-phenylbut-2-yn-1-one
PubChem CID12764992
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4,4-diethoxy-1-phenylbut-2-yn-1-one
SMILESCCOC(C#CC(=O)c1ccccc1)OCC
InChIInChI=1S/C14H16O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,14H,3-4H2,1-2H3
InChIKeyAJGMABZPFGGIII-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-1-phenylbut-2-yn-1-one?
The IUPAC name of 4,4-diethoxy-1-phenylbut-2-yn-1-one (CID 12764992) is 4,4-diethoxy-1-phenylbut-2-yn-1-one.
What is the SMILES notation for 4,4-diethoxy-1-phenylbut-2-yn-1-one?
The canonical SMILES for 4,4-diethoxy-1-phenylbut-2-yn-1-one is CCOC(C#CC(=O)c1ccccc1)OCC.
What is the InChIKey of 4,4-diethoxy-1-phenylbut-2-yn-1-one?
The InChIKey is AJGMABZPFGGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 4,4-diethoxy-1-phenylbut-2-yn-1-one?
4,4-diethoxy-1-phenylbut-2-yn-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-1-phenylbut-2-yn-1-one is sourced from PubChem (CID 12764992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).