(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H14O4 — CID 18506483

IUPAC(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1OCCC1OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H14O4/c13-11(16-10-3-4-15-12(10)14)9-6-7-1-2-8(9)5-7/h1-2,7-10H,3-6H2
InChIKeyASZPSEKUSBGADD-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.06
Rot. Bonds2

About (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18506483) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18506483
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1OCCC1OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H14O4/c13-11(16-10-3-4-15-12(10)14)9-6-7-1-2-8(9)5-7/h1-2,7-10H,3-6H2
InChIKeyASZPSEKUSBGADD-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18506483) is (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1OCCC1OC(=O)C1CC2C=CC1C2.
What is the InChIKey of (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ASZPSEKUSBGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-11(16-10-3-4-15-12(10)14)9-6-7-1-2-8(9)5-7/h1-2,7-10H,3-6H2.
What are the key properties of (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18506483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).