ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate

C12H18O3 — CID 21067298

IUPACethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18O3/c1-2-15-12(14)7-11(13)10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3
InChIKeyYWTDODYQRCIOAZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds4

About ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate

ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate (PubChem CID 21067298) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate
PubChem CID21067298
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18O3/c1-2-15-12(14)7-11(13)10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3
InChIKeyYWTDODYQRCIOAZ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
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-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate (CID 21067298) is ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate is CCOC(=O)CC(=O)C1CC2CCC1C2.
What is the InChIKey of ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate?
The InChIKey is YWTDODYQRCIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-12(14)7-11(13)10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate?
ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanoate is sourced from PubChem (CID 21067298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).