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

C12H14O3 — CID 12543275

IUPAC[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C1(C)CO1
InChIInChI=1S/C12H14O3/c1-8-4-5-11(15-9(2)13)10(6-8)12(3)7-14-12/h4-6H,7H2,1-3H3
InChIKeyJCYQFYYEAVYVHU-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.17
Rot. Bonds2

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

[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate (PubChem CID 12543275) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
PubChem CID12543275
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C1(C)CO1
InChIInChI=1S/C12H14O3/c1-8-4-5-11(15-9(2)13)10(6-8)12(3)7-14-12/h4-6H,7H2,1-3H3
InChIKeyJCYQFYYEAVYVHU-UHFFFAOYSA-N
XLogP2.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.17
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

(2,5-dimethyl-1,3-dihydroinden-2-yl) acetate
CID 157223751
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
CID 164571562
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
CID 13064246
trimethylsilyl 2-acetyloxy-4-methylbenzoate
CID 91734092
1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate
CID 10826068
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
(5-acetyl-2-methylfuran-3-yl) acetate
CID 174700084

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate?
The IUPAC name of [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate (CID 12543275) is [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate.
What is the SMILES notation for [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate?
The canonical SMILES for [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C)cc1C1(C)CO1.
What is the InChIKey of [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate?
The InChIKey is JCYQFYYEAVYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-4-5-11(15-9(2)13)10(6-8)12(3)7-14-12/h4-6H,7H2,1-3H3.
What are the key properties of [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate?
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate has a molecular weight of 206.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate is sourced from PubChem (CID 12543275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).