ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate

C13H14O3 — CID 91173262

IUPACethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H14O3/c1-2-16-13(15)8-12(14)11-6-4-9-3-5-10(9)7-11/h4,6-7H,2-3,5,8H2,1H3
InChIKeyOACAHUMTGAZXIO-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate

ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate (PubChem CID 91173262) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
PubChem CID91173262
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H14O3/c1-2-16-13(15)8-12(14)11-6-4-9-3-5-10(9)7-11/h4,6-7H,2-3,5,8H2,1H3
InChIKeyOACAHUMTGAZXIO-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate (CID 91173262) is ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2c(c1)CC2.
What is the InChIKey of ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The InChIKey is OACAHUMTGAZXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-13(15)8-12(14)11-6-4-9-3-5-10(9)7-11/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate has a molecular weight of 218.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate is sourced from PubChem (CID 91173262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).