(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate

C13H16O5 — CID 151587520

IUPAC(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate
SMILESCCc1c(C(C)=O)ccc(OOC(C)=O)c1OC
InChIInChI=1S/C13H16O5/c1-5-10-11(8(2)14)6-7-12(13(10)16-4)18-17-9(3)15/h6-7H,5H2,1-4H3
InChIKeyQHUOVQQHBPEEAR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.32
Rot. Bonds5

About (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate

(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate (PubChem CID 151587520) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate
PubChem CID151587520
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate
SMILESCCc1c(C(C)=O)ccc(OOC(C)=O)c1OC
InChIInChI=1S/C13H16O5/c1-5-10-11(8(2)14)6-7-12(13(10)16-4)18-17-9(3)15/h6-7H,5H2,1-4H3
InChIKeyQHUOVQQHBPEEAR-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-[3-ethyl-4-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171033843
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
1-[4-(difluoromethoxy)-2-ethyl-3-fluorophenyl]ethanone
CID 171031684
(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate
CID 175747289
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
(4-fluoro-2-propanoylphenyl) ethaneperoxoate
CID 175011166
(2-ethyl-3-fluoro-4-methoxyphenyl) acetate
CID 18466568
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
(2-acetyloxy-3,4-diethylphenyl) acetate
CID 18540629
(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate
CID 91196690

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate?
The IUPAC name of (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate (CID 151587520) is (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate.
What is the SMILES notation for (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate?
The canonical SMILES for (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate is CCc1c(C(C)=O)ccc(OOC(C)=O)c1OC.
What is the InChIKey of (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate?
The InChIKey is QHUOVQQHBPEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-10-11(8(2)14)6-7-12(13(10)16-4)18-17-9(3)15/h6-7H,5H2,1-4H3.
What are the key properties of (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate?
(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate has a molecular weight of 252.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate is sourced from PubChem (CID 151587520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).