[4-(oxiran-2-yl)phenyl] acetate

C10H10O3 — CID 10921072

IUPAC[4-(oxiran-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CO2)cc1
InChIInChI=1S/C10H10O3/c1-7(11)13-9-4-2-8(3-5-9)10-6-12-10/h2-5,10H,6H2,1H3
InChIKeyCNUASVDRZNRMTH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.68
Rot. Bonds2

About [4-(oxiran-2-yl)phenyl] acetate

[4-(oxiran-2-yl)phenyl] acetate (PubChem CID 10921072) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is [4-(oxiran-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(oxiran-2-yl)phenyl] acetate
PubChem CID10921072
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name[4-(oxiran-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CO2)cc1
InChIInChI=1S/C10H10O3/c1-7(11)13-9-4-2-8(3-5-9)10-6-12-10/h2-5,10H,6H2,1H3
InChIKeyCNUASVDRZNRMTH-UHFFFAOYSA-N
XLogP1.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-yl)phenyl] acetate?
The IUPAC name of [4-(oxiran-2-yl)phenyl] acetate (CID 10921072) is [4-(oxiran-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(oxiran-2-yl)phenyl] acetate?
The canonical SMILES for [4-(oxiran-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2CO2)cc1.
What is the InChIKey of [4-(oxiran-2-yl)phenyl] acetate?
The InChIKey is CNUASVDRZNRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7(11)13-9-4-2-8(3-5-9)10-6-12-10/h2-5,10H,6H2,1H3.
What are the key properties of [4-(oxiran-2-yl)phenyl] acetate?
[4-(oxiran-2-yl)phenyl] acetate has a molecular weight of 178.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-yl)phenyl] acetate is sourced from PubChem (CID 10921072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).