methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate

C13H14O6 — CID 55011774

IUPACmethyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H14O6/c1-16-13(15)3-2-4-17-10-6-12-11(18-8-19-12)5-9(10)7-14/h5-7H,2-4,8H2,1H3
InChIKeyLBOHDQSLNNINQD-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate

methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate (PubChem CID 55011774) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
PubChem CID55011774
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H14O6/c1-16-13(15)3-2-4-17-10-6-12-11(18-8-19-12)5-9(10)7-14/h5-7H,2-4,8H2,1H3
InChIKeyLBOHDQSLNNINQD-UHFFFAOYSA-N
XLogP1.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate?
The IUPAC name of methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate (CID 55011774) is methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate.
What is the SMILES notation for methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate?
The canonical SMILES for methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate is COC(=O)CCCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate?
The InChIKey is LBOHDQSLNNINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-16-13(15)3-2-4-17-10-6-12-11(18-8-19-12)5-9(10)7-14/h5-7H,2-4,8H2,1H3.
What are the key properties of methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate?
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate has a molecular weight of 266.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate is sourced from PubChem (CID 55011774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).