acetic acid;phenyl 2-phenylethaneperoxoate

C16H16O5 — CID 87374705

IUPACacetic acid;phenyl 2-phenylethaneperoxoate
SMILESCC(=O)O.O=C(Cc1ccccc1)OOc1ccccc1
InChIInChI=1S/C14H12O3.C2H4O2/c15-14(11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13;1-2(3)4/h1-10H,11H2;1H3,(H,3,4)
InChIKeyOXFIJBYJOCSXJA-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.86
Rot. Bonds4

About acetic acid;phenyl 2-phenylethaneperoxoate

acetic acid;phenyl 2-phenylethaneperoxoate (PubChem CID 87374705) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is acetic acid;phenyl 2-phenylethaneperoxoate.

Molecular Properties

Compound Nameacetic acid;phenyl 2-phenylethaneperoxoate
PubChem CID87374705
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Nameacetic acid;phenyl 2-phenylethaneperoxoate
SMILESCC(=O)O.O=C(Cc1ccccc1)OOc1ccccc1
InChIInChI=1S/C14H12O3.C2H4O2/c15-14(11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13;1-2(3)4/h1-10H,11H2;1H3,(H,3,4)
InChIKeyOXFIJBYJOCSXJA-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
methylsilyl 2-phenylacetate
CID 148919799
phenyl 2-phenylacetate;zinc
CID 70522084
CID 53446480
CID 53446480
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
CID 172801156
CID 172801156
acetyloxymethyl 2-phenylacetate
CID 121486345
ethylsilyl 2-phenylacetate
CID 154128233
(2-phenylacetyl)oxy formate
CID 173278028
1-phenylpropyl 2-phenylethaneperoxoate
CID 174752064
(2-phenylacetyl) propanoate
CID 91029268
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of acetic acid;phenyl 2-phenylethaneperoxoate?
The IUPAC name of acetic acid;phenyl 2-phenylethaneperoxoate (CID 87374705) is acetic acid;phenyl 2-phenylethaneperoxoate.
What is the SMILES notation for acetic acid;phenyl 2-phenylethaneperoxoate?
The canonical SMILES for acetic acid;phenyl 2-phenylethaneperoxoate is CC(=O)O.O=C(Cc1ccccc1)OOc1ccccc1.
What is the InChIKey of acetic acid;phenyl 2-phenylethaneperoxoate?
The InChIKey is OXFIJBYJOCSXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C2H4O2/c15-14(11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13;1-2(3)4/h1-10H,11H2;1H3,(H,3,4).
What are the key properties of acetic acid;phenyl 2-phenylethaneperoxoate?
acetic acid;phenyl 2-phenylethaneperoxoate has a molecular weight of 288.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;phenyl 2-phenylethaneperoxoate is sourced from PubChem (CID 87374705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).