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

C13H16O3 — CID 172771457

IUPACcyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)OC1CCCC1)C2
InChIInChI=1S/C13H16O3/c14-12-8-5-6-10(12)11(7-8)13(15)16-9-3-1-2-4-9/h5-6,8-11H,1-4,7H2
InChIKeyMZWATKYNRFEYPI-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.86
Rot. Bonds2

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

cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172771457) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172771457
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namecyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)OC1CCCC1)C2
InChIInChI=1S/C13H16O3/c14-12-8-5-6-10(12)11(7-8)13(15)16-9-3-1-2-4-9/h5-6,8-11H,1-4,7H2
InChIKeyMZWATKYNRFEYPI-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.86
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 cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172771457) is cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1C2C=CC1C(C(=O)OC1CCCC1)C2.
What is the InChIKey of cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MZWATKYNRFEYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-12-8-5-6-10(12)11(7-8)13(15)16-9-3-1-2-4-9/h5-6,8-11H,1-4,7H2.
What are the key properties of cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172771457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).