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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Related Compounds

ethyl 2-butoxy-3-oxobutanoate
CID 87813852
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
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CID 138747409
diethyl 2-[(N-phenylanilino)methyl]butanedioate
CID 122382520
diethyl 2-(2-piperidin-1-ylethoxy)propanedioate
CID 57233413
ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate
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ethyl 2-ethoxy-3-phenoxazin-10-yl-3-phenylpentanoate
CID 57119322
ethyl 2-bromo-2-triphenylsilylacetate
CID 134832270
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095

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).