[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate

C12H14O3 — CID 57259338

IUPAC[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2OC2C)cc1
InChIInChI=1S/C12H14O3/c1-8-12(14-8)7-10-3-5-11(6-4-10)15-9(2)13/h3-6,8,12H,7H2,1-2H3
InChIKeyFGIZPYQDXLWZGF-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.94
Rot. Bonds3

About [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate

[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate (PubChem CID 57259338) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate
PubChem CID57259338
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2OC2C)cc1
InChIInChI=1S/C12H14O3/c1-8-12(14-8)7-10-3-5-11(6-4-10)15-9(2)13/h3-6,8,12H,7H2,1-2H3
InChIKeyFGIZPYQDXLWZGF-UHFFFAOYSA-N
XLogP1.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.94
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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Related Compounds

[4-(2-chloroethyl)phenyl] acetate
CID 11847845
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate (CID 57259338) is [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2OC2C)cc1.
What is the InChIKey of [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate?
The InChIKey is FGIZPYQDXLWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-12(14-8)7-10-3-5-11(6-4-10)15-9(2)13/h3-6,8,12H,7H2,1-2H3.
What are the key properties of [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate?
[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate has a molecular weight of 206.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 57259338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).