methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate

C11H10O6 — CID 55012112

IUPACmethyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
SMILESCOC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C11H10O6/c1-14-11(13)5-15-8-3-10-9(16-6-17-10)2-7(8)4-12/h2-4H,5-6H2,1H3
InChIKeyZNFFIRWQHDZAPI-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.78
Rot. Bonds4

About methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate

methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate (PubChem CID 55012112) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
PubChem CID55012112
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
SMILESCOC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C11H10O6/c1-14-11(13)5-15-8-3-10-9(16-6-17-10)2-7(8)4-12/h2-4H,5-6H2,1H3
InChIKeyZNFFIRWQHDZAPI-UHFFFAOYSA-N
XLogP0.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
N-cyclopropyl-2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetamide
CID 47406497
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
methyl 2-(2-formylphenoxy)acetate
CID 5151625
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate?
The IUPAC name of methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate (CID 55012112) is methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate is COC(=O)COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate?
The InChIKey is ZNFFIRWQHDZAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-14-11(13)5-15-8-3-10-9(16-6-17-10)2-7(8)4-12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate?
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate has a molecular weight of 238.19 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate is sourced from PubChem (CID 55012112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).