oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate

C12H16O3 — CID 23513508

IUPACoxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESO=C(OC1CCCO1)C1CC2=CCC1C2
InChIInChI=1S/C12H16O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h3,9-11H,1-2,4-7H2
InChIKeyIKKWAFCWQHYJPK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.02
Rot. Bonds2

About oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate

oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate (PubChem CID 23513508) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate
PubChem CID23513508
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameoxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESO=C(OC1CCCO1)C1CC2=CCC1C2
InChIInChI=1S/C12H16O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h3,9-11H,1-2,4-7H2
InChIKeyIKKWAFCWQHYJPK-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.02
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 oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The IUPAC name of oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate (CID 23513508) is oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate.
What is the SMILES notation for oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The canonical SMILES for oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate is O=C(OC1CCCO1)C1CC2=CCC1C2.
What is the InChIKey of oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The InChIKey is IKKWAFCWQHYJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h3,9-11H,1-2,4-7H2.
What are the key properties of oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl bicyclo[2.2.1]hept-4-ene-2-carboxylate is sourced from PubChem (CID 23513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).