propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14O3 — CID 172795423

IUPACpropyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1CC2C=CC1C2=O
InChIInChI=1S/C11H14O3/c1-2-5-14-11(13)9-6-7-3-4-8(9)10(7)12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyQDFJAGSIADFWGP-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds3

About propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172795423) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172795423
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namepropyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1CC2C=CC1C2=O
InChIInChI=1S/C11H14O3/c1-2-5-14-11(13)9-6-7-3-4-8(9)10(7)12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyQDFJAGSIADFWGP-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172795423) is propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCOC(=O)C1CC2C=CC1C2=O.
What is the InChIKey of propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QDFJAGSIADFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-5-14-11(13)9-6-7-3-4-8(9)10(7)12/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172795423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).