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

C11H12O4 — CID 57173964

IUPAC[4-(oxiran-2-ylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C11H12O4/c1-8(12)15-10-4-2-9(3-5-10)13-6-11-7-14-11/h2-5,11H,6-7H2,1H3
InChIKeyAELHWNMJKXXWDX-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.39
Rot. Bonds4

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

[4-(oxiran-2-ylmethoxy)phenyl] acetate (PubChem CID 57173964) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-(oxiran-2-ylmethoxy)phenyl] acetate
PubChem CID57173964
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name[4-(oxiran-2-ylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C11H12O4/c1-8(12)15-10-4-2-9(3-5-10)13-6-11-7-14-11/h2-5,11H,6-7H2,1H3
InChIKeyAELHWNMJKXXWDX-UHFFFAOYSA-N
XLogP1.39
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] acetate?
The IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] acetate (CID 57173964) is [4-(oxiran-2-ylmethoxy)phenyl] acetate.
What is the SMILES notation for [4-(oxiran-2-ylmethoxy)phenyl] acetate?
The canonical SMILES for [4-(oxiran-2-ylmethoxy)phenyl] acetate is CC(=O)Oc1ccc(OCC2CO2)cc1.
What is the InChIKey of [4-(oxiran-2-ylmethoxy)phenyl] acetate?
The InChIKey is AELHWNMJKXXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-8(12)15-10-4-2-9(3-5-10)13-6-11-7-14-11/h2-5,11H,6-7H2,1H3.
What are the key properties of [4-(oxiran-2-ylmethoxy)phenyl] acetate?
[4-(oxiran-2-ylmethoxy)phenyl] acetate has a molecular weight of 208.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethoxy)phenyl] acetate is sourced from PubChem (CID 57173964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).