1-ethoxy-1-phenylpent-4-yn-2-one

C13H14O2 — CID 116751695

IUPAC1-ethoxy-1-phenylpent-4-yn-2-one
SMILESC#CCC(=O)C(OCC)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-8-12(14)13(15-4-2)11-9-6-5-7-10-11/h1,5-7,9-10,13H,4,8H2,2H3
InChIKeyGRFXWEOIHNZOIV-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.36
Rot. Bonds5

About 1-ethoxy-1-phenylpent-4-yn-2-one

1-ethoxy-1-phenylpent-4-yn-2-one (PubChem CID 116751695) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-ethoxy-1-phenylpent-4-yn-2-one.

Molecular Properties

Compound Name1-ethoxy-1-phenylpent-4-yn-2-one
PubChem CID116751695
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-ethoxy-1-phenylpent-4-yn-2-one
SMILESC#CCC(=O)C(OCC)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-8-12(14)13(15-4-2)11-9-6-5-7-10-11/h1,5-7,9-10,13H,4,8H2,2H3
InChIKeyGRFXWEOIHNZOIV-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-ethoxy-1-phenylpent-4-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
1-ethoxy-3-(2-methoxyphenyl)-1-phenylpropan-2-one
CID 116751795
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
3-(2-chloro-4-methylphenyl)-1-ethoxy-1-phenylpropan-2-one
CID 106867161
1-ethoxy-3-(3-methoxyphenyl)-1-phenylpropan-2-one
CID 116751593
3-(4-amino-3-pyridinyl)-1-ethoxy-1-phenylpropan-2-one
CID 116751778
2-[(2-ethoxy-2-phenylacetyl)-methylamino]propanoic acid
CID 119359065
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210
ethyl 2-(2-ethoxy-2-phenylacetyl)benzoate
CID 141031593
2-ethoxy-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119504919
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-phenylpent-4-yn-2-one?
The IUPAC name of 1-ethoxy-1-phenylpent-4-yn-2-one (CID 116751695) is 1-ethoxy-1-phenylpent-4-yn-2-one.
What is the SMILES notation for 1-ethoxy-1-phenylpent-4-yn-2-one?
The canonical SMILES for 1-ethoxy-1-phenylpent-4-yn-2-one is C#CCC(=O)C(OCC)c1ccccc1.
What is the InChIKey of 1-ethoxy-1-phenylpent-4-yn-2-one?
The InChIKey is GRFXWEOIHNZOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-8-12(14)13(15-4-2)11-9-6-5-7-10-11/h1,5-7,9-10,13H,4,8H2,2H3.
What are the key properties of 1-ethoxy-1-phenylpent-4-yn-2-one?
1-ethoxy-1-phenylpent-4-yn-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-phenylpent-4-yn-2-one is sourced from PubChem (CID 116751695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).