ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate

C14H17NO6 — CID 172686718

IUPACethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate
SMILESCCOC(=O)C(OCCN1Oc2ccccc2O1)C(C)=O
InChIInChI=1S/C14H17NO6/c1-3-18-14(17)13(10(2)16)19-9-8-15-20-11-6-4-5-7-12(11)21-15/h4-7,13H,3,8-9H2,1-2H3
InChIKeyBDCOQEBTSDRXSV-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.13
Rot. Bonds7

About ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate

ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate (PubChem CID 172686718) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate
PubChem CID172686718
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate
SMILESCCOC(=O)C(OCCN1Oc2ccccc2O1)C(C)=O
InChIInChI=1S/C14H17NO6/c1-3-18-14(17)13(10(2)16)19-9-8-15-20-11-6-4-5-7-12(11)21-15/h4-7,13H,3,8-9H2,1-2H3
InChIKeyBDCOQEBTSDRXSV-UHFFFAOYSA-N
XLogP1.13
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate?
The IUPAC name of ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate (CID 172686718) is ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate is CCOC(=O)C(OCCN1Oc2ccccc2O1)C(C)=O.
What is the InChIKey of ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate?
The InChIKey is BDCOQEBTSDRXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-18-14(17)13(10(2)16)19-9-8-15-20-11-6-4-5-7-12(11)21-15/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate?
ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate has a molecular weight of 295.29 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3,2-benzodioxazol-2-yl)ethoxy]-3-oxobutanoate is sourced from PubChem (CID 172686718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).