4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate

C20H20O5 — CID 90416875

IUPAC4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
SMILESCC(CC(C)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-14(24-19(22)17-11-7-4-8-12-17)13-15(2)25-20(23)18(21)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3
InChIKeyXSSQMHWQYRIBDW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.44
Rot. Bonds7

About 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate

4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate (PubChem CID 90416875) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate.

Molecular Properties

Compound Name4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
PubChem CID90416875
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
SMILESCC(CC(C)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-14(24-19(22)17-11-7-4-8-12-17)13-15(2)25-20(23)18(21)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3
InChIKeyXSSQMHWQYRIBDW-UHFFFAOYSA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethoxybutan-2-yl benzoate
CID 10657559
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
4-(ethylamino)pentan-2-yl benzoate
CID 90020670
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-phenoxypropan-2-yl benzoate
CID 59854364
1-benzoylperoxypropan-2-yl benzoate
CID 175513779

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate?
The IUPAC name of 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate (CID 90416875) is 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate.
What is the SMILES notation for 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate?
The canonical SMILES for 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate is CC(CC(C)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate?
The InChIKey is XSSQMHWQYRIBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-14(24-19(22)17-11-7-4-8-12-17)13-15(2)25-20(23)18(21)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate?
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate is sourced from PubChem (CID 90416875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).