methyl 3-methyl-4-(oxiran-2-yl)benzoate

C11H12O3 — CID 176562012

IUPACmethyl 3-methyl-4-(oxiran-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2CO2)c(C)c1
InChIInChI=1S/C11H12O3/c1-7-5-8(11(12)13-2)3-4-9(7)10-6-14-10/h3-5,10H,6H2,1-2H3
InChIKeyXZIWGGFHJWCIHC-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.85
Rot. Bonds2

About methyl 3-methyl-4-(oxiran-2-yl)benzoate

methyl 3-methyl-4-(oxiran-2-yl)benzoate (PubChem CID 176562012) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-methyl-4-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(oxiran-2-yl)benzoate
PubChem CID176562012
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-methyl-4-(oxiran-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2CO2)c(C)c1
InChIInChI=1S/C11H12O3/c1-7-5-8(11(12)13-2)3-4-9(7)10-6-14-10/h3-5,10H,6H2,1-2H3
InChIKeyXZIWGGFHJWCIHC-UHFFFAOYSA-N
XLogP1.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
CID 178074004
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(oxiran-2-yl)benzoate?
The IUPAC name of methyl 3-methyl-4-(oxiran-2-yl)benzoate (CID 176562012) is methyl 3-methyl-4-(oxiran-2-yl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(oxiran-2-yl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(oxiran-2-yl)benzoate is COC(=O)c1ccc(C2CO2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(oxiran-2-yl)benzoate?
The InChIKey is XZIWGGFHJWCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-5-8(11(12)13-2)3-4-9(7)10-6-14-10/h3-5,10H,6H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(oxiran-2-yl)benzoate?
methyl 3-methyl-4-(oxiran-2-yl)benzoate has a molecular weight of 192.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 176562012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).