ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate

C13H14O5 — CID 70925429

IUPACethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1C)OCO2
InChIInChI=1S/C13H14O5/c1-3-16-12(15)6-10(14)9-4-5-11-13(8(9)2)18-7-17-11/h4-5H,3,6-7H2,1-2H3
InChIKeySQOBIJSNSLBYCU-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate

ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate (PubChem CID 70925429) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
PubChem CID70925429
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1C)OCO2
InChIInChI=1S/C13H14O5/c1-3-16-12(15)6-10(14)9-4-5-11-13(8(9)2)18-7-17-11/h4-5H,3,6-7H2,1-2H3
InChIKeySQOBIJSNSLBYCU-UHFFFAOYSA-N
XLogP1.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate (CID 70925429) is ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2c(c1C)OCO2.
What is the InChIKey of ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The InChIKey is SQOBIJSNSLBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-16-12(15)6-10(14)9-4-5-11-13(8(9)2)18-7-17-11/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate?
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate has a molecular weight of 250.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 70925429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).