oxiran-2-ylmethyl 2-methylbenzoate

C11H12O3 — CID 18622411

IUPACoxiran-2-ylmethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C11H12O3/c1-8-4-2-3-5-10(8)11(12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyXVBMRVJRZLBKEJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.55
Rot. Bonds3

About oxiran-2-ylmethyl 2-methylbenzoate

oxiran-2-ylmethyl 2-methylbenzoate (PubChem CID 18622411) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylbenzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylbenzoate
PubChem CID18622411
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameoxiran-2-ylmethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C11H12O3/c1-8-4-2-3-5-10(8)11(12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyXVBMRVJRZLBKEJ-UHFFFAOYSA-N
XLogP1.55
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.55
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

oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
CID 129127022
2-methylbenzamide;oxiran-2-ylmethanol
CID 174432079
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methylbenzoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylbenzoate (CID 18622411) is oxiran-2-ylmethyl 2-methylbenzoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylbenzoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylbenzoate?
The InChIKey is XVBMRVJRZLBKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-4-2-3-5-10(8)11(12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3.
What are the key properties of oxiran-2-ylmethyl 2-methylbenzoate?
oxiran-2-ylmethyl 2-methylbenzoate has a molecular weight of 192.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylbenzoate is sourced from PubChem (CID 18622411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).