prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate

C13H16O3 — CID 67709394

IUPACprop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
SMILESC=CCOC(=O)CC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H16O3/c1-2-5-16-13(15)8-12(14)11-7-9-3-4-10(11)6-9/h2-4,9-11H,1,5-8H2
InChIKeyXUNGMDNKMMKBJJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds5

About prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate

prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate (PubChem CID 67709394) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
PubChem CID67709394
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameprop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
SMILESC=CCOC(=O)CC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H16O3/c1-2-5-16-13(15)8-12(14)11-7-9-3-4-10(11)6-9/h2-4,9-11H,1,5-8H2
InChIKeyXUNGMDNKMMKBJJ-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The IUPAC name of prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate (CID 67709394) is prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate.
What is the SMILES notation for prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The canonical SMILES for prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate is C=CCOC(=O)CC(=O)C1CC2C=CC1C2.
What is the InChIKey of prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The InChIKey is XUNGMDNKMMKBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-5-16-13(15)8-12(14)11-7-9-3-4-10(11)6-9/h2-4,9-11H,1,5-8H2.
What are the key properties of prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate has a molecular weight of 220.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate is sourced from PubChem (CID 67709394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).