(2-oxo-1-phenylbutyl) propanoate

C13H16O3 — CID 102378018

IUPAC(2-oxo-1-phenylbutyl) propanoate
SMILESCCC(=O)OC(C(=O)CC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-11(14)13(16-12(15)4-2)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3
InChIKeyYYFMUIWGYJTTFN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds5

About (2-oxo-1-phenylbutyl) propanoate

(2-oxo-1-phenylbutyl) propanoate (PubChem CID 102378018) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-oxo-1-phenylbutyl) propanoate.

Molecular Properties

Compound Name(2-oxo-1-phenylbutyl) propanoate
PubChem CID102378018
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2-oxo-1-phenylbutyl) propanoate
SMILESCCC(=O)OC(C(=O)CC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-11(14)13(16-12(15)4-2)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3
InChIKeyYYFMUIWGYJTTFN-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenylbutyl) propanoate?
The IUPAC name of (2-oxo-1-phenylbutyl) propanoate (CID 102378018) is (2-oxo-1-phenylbutyl) propanoate.
What is the SMILES notation for (2-oxo-1-phenylbutyl) propanoate?
The canonical SMILES for (2-oxo-1-phenylbutyl) propanoate is CCC(=O)OC(C(=O)CC)c1ccccc1.
What is the InChIKey of (2-oxo-1-phenylbutyl) propanoate?
The InChIKey is YYFMUIWGYJTTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-11(14)13(16-12(15)4-2)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3.
What are the key properties of (2-oxo-1-phenylbutyl) propanoate?
(2-oxo-1-phenylbutyl) propanoate has a molecular weight of 220.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenylbutyl) propanoate is sourced from PubChem (CID 102378018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).