[4-(1-hydroperoxyethyl)phenyl] acetate

C10H12O4 — CID 59899885

IUPAC[4-(1-hydroperoxyethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)OO)cc1
InChIInChI=1S/C10H12O4/c1-7(14-12)9-3-5-10(6-4-9)13-8(2)11/h3-7,12H,1-2H3
InChIKeyCLWWROMKERIMAZ-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.16
Rot. Bonds3

About [4-(1-hydroperoxyethyl)phenyl] acetate

[4-(1-hydroperoxyethyl)phenyl] acetate (PubChem CID 59899885) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [4-(1-hydroperoxyethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-hydroperoxyethyl)phenyl] acetate
PubChem CID59899885
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[4-(1-hydroperoxyethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)OO)cc1
InChIInChI=1S/C10H12O4/c1-7(14-12)9-3-5-10(6-4-9)13-8(2)11/h3-7,12H,1-2H3
InChIKeyCLWWROMKERIMAZ-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroperoxyethyl)phenyl] acetate?
The IUPAC name of [4-(1-hydroperoxyethyl)phenyl] acetate (CID 59899885) is [4-(1-hydroperoxyethyl)phenyl] acetate.
What is the SMILES notation for [4-(1-hydroperoxyethyl)phenyl] acetate?
The canonical SMILES for [4-(1-hydroperoxyethyl)phenyl] acetate is CC(=O)Oc1ccc(C(C)OO)cc1.
What is the InChIKey of [4-(1-hydroperoxyethyl)phenyl] acetate?
The InChIKey is CLWWROMKERIMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(14-12)9-3-5-10(6-4-9)13-8(2)11/h3-7,12H,1-2H3.
What are the key properties of [4-(1-hydroperoxyethyl)phenyl] acetate?
[4-(1-hydroperoxyethyl)phenyl] acetate has a molecular weight of 196.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroperoxyethyl)phenyl] acetate is sourced from PubChem (CID 59899885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).