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

C13H16O4 — CID 20736082

IUPAC(5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1CCC(COC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C13H16O4/c14-12-4-3-10(17-12)7-16-13(15)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2
InChIKeyAYSRWHOIRSQXMS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds3

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

(5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20736082) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20736082
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1CCC(COC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C13H16O4/c14-12-4-3-10(17-12)7-16-13(15)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2
InChIKeyAYSRWHOIRSQXMS-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
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 (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20736082) is (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1CCC(COC(=O)C2CC3C=CC2C3)O1.
What is the InChIKey of (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AYSRWHOIRSQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-12-4-3-10(17-12)7-16-13(15)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2.
What are the key properties of (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20736082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).