(2-oxo-4-phenylbut-3-ynyl) acetate

C12H10O3 — CID 146011375

IUPAC(2-oxo-4-phenylbut-3-ynyl) acetate
SMILESCC(=O)OCC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H10O3/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11/h2-6H,9H2,1H3
InChIKeyNJFQOBYBHCOKJY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.17
Rot. Bonds2

About (2-oxo-4-phenylbut-3-ynyl) acetate

(2-oxo-4-phenylbut-3-ynyl) acetate (PubChem CID 146011375) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2-oxo-4-phenylbut-3-ynyl) acetate.

Molecular Properties

Compound Name(2-oxo-4-phenylbut-3-ynyl) acetate
PubChem CID146011375
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(2-oxo-4-phenylbut-3-ynyl) acetate
SMILESCC(=O)OCC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H10O3/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11/h2-6H,9H2,1H3
InChIKeyNJFQOBYBHCOKJY-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
5-methylsulfanyl-1-phenylpent-1-yn-3-one
CID 126972014
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
4-phenyl-1-phenylselanylbut-3-yn-2-one
CID 146165168
6-amino-1-phenylhept-1-yn-3-one
CID 130646180
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
benzonitrile;ethyl acetate;hydrate
CID 174550045
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenylbut-3-ynyl) acetate?
The IUPAC name of (2-oxo-4-phenylbut-3-ynyl) acetate (CID 146011375) is (2-oxo-4-phenylbut-3-ynyl) acetate.
What is the SMILES notation for (2-oxo-4-phenylbut-3-ynyl) acetate?
The canonical SMILES for (2-oxo-4-phenylbut-3-ynyl) acetate is CC(=O)OCC(=O)C#Cc1ccccc1.
What is the InChIKey of (2-oxo-4-phenylbut-3-ynyl) acetate?
The InChIKey is NJFQOBYBHCOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11/h2-6H,9H2,1H3.
What are the key properties of (2-oxo-4-phenylbut-3-ynyl) acetate?
(2-oxo-4-phenylbut-3-ynyl) acetate has a molecular weight of 202.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylbut-3-ynyl) acetate is sourced from PubChem (CID 146011375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).