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

C14H18O3 — CID 10889848

IUPAC4,4-diethoxy-1-phenylbut-2-yn-1-ol
SMILESCCOC(C#CC(O)c1ccccc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3
InChIKeyGZLWMAJAHRHXHJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.12
Rot. Bonds5

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

4,4-diethoxy-1-phenylbut-2-yn-1-ol (PubChem CID 10889848) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4,4-diethoxy-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name4,4-diethoxy-1-phenylbut-2-yn-1-ol
PubChem CID10889848
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4,4-diethoxy-1-phenylbut-2-yn-1-ol
SMILESCCOC(C#CC(O)c1ccccc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3
InChIKeyGZLWMAJAHRHXHJ-UHFFFAOYSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-ol?
The IUPAC name of 4,4-diethoxy-1-phenylbut-2-yn-1-ol (CID 10889848) is 4,4-diethoxy-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 4,4-diethoxy-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 4,4-diethoxy-1-phenylbut-2-yn-1-ol is CCOC(C#CC(O)c1ccccc1)OCC.
What is the InChIKey of 4,4-diethoxy-1-phenylbut-2-yn-1-ol?
The InChIKey is GZLWMAJAHRHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3.
What are the key properties of 4,4-diethoxy-1-phenylbut-2-yn-1-ol?
4,4-diethoxy-1-phenylbut-2-yn-1-ol has a molecular weight of 234.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 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-ol is sourced from PubChem (CID 10889848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).