1-O-ethyl 2-O-(2-methylphenyl) oxalate

C11H12O4 — CID 6422111

IUPAC1-O-ethyl 2-O-(2-methylphenyl) oxalate
SMILESCCOC(=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C11H12O4/c1-3-14-10(12)11(13)15-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyIOKSDMZCXCLYON-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.46
Rot. Bonds2

About 1-O-ethyl 2-O-(2-methylphenyl) oxalate

1-O-ethyl 2-O-(2-methylphenyl) oxalate (PubChem CID 6422111) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-methylphenyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-methylphenyl) oxalate
PubChem CID6422111
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-O-ethyl 2-O-(2-methylphenyl) oxalate
SMILESCCOC(=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C11H12O4/c1-3-14-10(12)11(13)15-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyIOKSDMZCXCLYON-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-methylphenyl) 2-methylidenehexanoate
CID 139998276
bis[2-(2-methylphenyl)phenyl] oxalate
CID 70127324
(2-methylphenyl) 2-methylpentanoate
CID 68905872
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
diethyl oxalate;N-phenylaniline
CID 174415380

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-methylphenyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(2-methylphenyl) oxalate (CID 6422111) is 1-O-ethyl 2-O-(2-methylphenyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-methylphenyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(2-methylphenyl) oxalate is CCOC(=O)C(=O)Oc1ccccc1C.
What is the InChIKey of 1-O-ethyl 2-O-(2-methylphenyl) oxalate?
The InChIKey is IOKSDMZCXCLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-14-10(12)11(13)15-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-(2-methylphenyl) oxalate?
1-O-ethyl 2-O-(2-methylphenyl) oxalate has a molecular weight of 208.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-methylphenyl) oxalate is sourced from PubChem (CID 6422111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).