methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate

C11H12O5 — CID 117321446

IUPACmethyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
SMILESCOC(=O)C(O)c1c(C)ccc2c1OCO2
InChIInChI=1S/C11H12O5/c1-6-3-4-7-10(16-5-15-7)8(6)9(12)11(13)14-2/h3-4,9,12H,5H2,1-2H3
InChIKeyBUAMBWHGESIQIO-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.93
Rot. Bonds2

About methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate

methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate (PubChem CID 117321446) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
PubChem CID117321446
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
SMILESCOC(=O)C(O)c1c(C)ccc2c1OCO2
InChIInChI=1S/C11H12O5/c1-6-3-4-7-10(16-5-15-7)8(6)9(12)11(13)14-2/h3-4,9,12H,5H2,1-2H3
InChIKeyBUAMBWHGESIQIO-UHFFFAOYSA-N
XLogP0.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117296343
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
methyl 2-[2-(dimethylamino)-6-methylphenyl]-2-hydroxyacetate
CID 117108701
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
4,5-dimethyl-1,3-benzodioxole
CID 12958464
methyl 2-(6-bromo-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117434935
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate (CID 117321446) is methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate is COC(=O)C(O)c1c(C)ccc2c1OCO2.
What is the InChIKey of methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate?
The InChIKey is BUAMBWHGESIQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-3-4-7-10(16-5-15-7)8(6)9(12)11(13)14-2/h3-4,9,12H,5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate?
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate has a molecular weight of 224.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate is sourced from PubChem (CID 117321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).