4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one

C16H20O2 — CID 158998439

IUPAC4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one
SMILESC#CCCOCCCC(=O)c1cccc(CC)c1
InChIInChI=1S/C16H20O2/c1-3-5-11-18-12-7-10-16(17)15-9-6-8-14(4-2)13-15/h1,6,8-9,13H,4-5,7,10-12H2,2H3
InChIKeyYXSXMBFIJFDBRA-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.25
Rot. Bonds8

About 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one

4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one (PubChem CID 158998439) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one
PubChem CID158998439
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one
SMILESC#CCCOCCCC(=O)c1cccc(CC)c1
InChIInChI=1S/C16H20O2/c1-3-5-11-18-12-7-10-16(17)15-9-6-8-14(4-2)13-15/h1,6,8-9,13H,4-5,7,10-12H2,2H3
InChIKeyYXSXMBFIJFDBRA-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)octan-1-one
CID 115788827
6-amino-1-(3-ethylphenyl)hexan-1-one
CID 116550033
3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
CID 103147217
5-amino-1-(3-ethylphenyl)hexan-1-one
CID 116610152
2-dimethylphosphoryloxy-1-(3-ethylphenyl)ethanone
CID 174508962
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
chloro 3-ethylbenzoate
CID 142246460
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
3-(tert-butylamino)-1-(3-ethylphenyl)propan-1-one
CID 116557940
1-(3-propylphenyl)heptan-1-one
CID 115812204

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one?
The IUPAC name of 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one (CID 158998439) is 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one.
What is the SMILES notation for 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one?
The canonical SMILES for 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one is C#CCCOCCCC(=O)c1cccc(CC)c1.
What is the InChIKey of 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one?
The InChIKey is YXSXMBFIJFDBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-11-18-12-7-10-16(17)15-9-6-8-14(4-2)13-15/h1,6,8-9,13H,4-5,7,10-12H2,2H3.
What are the key properties of 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one?
4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one is sourced from PubChem (CID 158998439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).