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

C13H18O3 — CID 23513506

IUPACoxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC1(C(=O)OC2CCCO2)CC2=CCC1C2
InChIInChI=1S/C13H18O3/c1-13(8-9-4-5-10(13)7-9)12(14)16-11-3-2-6-15-11/h4,10-11H,2-3,5-8H2,1H3
InChIKeyVLEJFSFMBJRKMN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds2

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

oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate (PubChem CID 23513506) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate
PubChem CID23513506
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameoxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC1(C(=O)OC2CCCO2)CC2=CCC1C2
InChIInChI=1S/C13H18O3/c1-13(8-9-4-5-10(13)7-9)12(14)16-11-3-2-6-15-11/h4,10-11H,2-3,5-8H2,1H3
InChIKeyVLEJFSFMBJRKMN-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
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 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate?
The IUPAC name of oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate (CID 23513506) is oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate.
What is the SMILES notation for oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate?
The canonical SMILES for oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate is CC1(C(=O)OC2CCCO2)CC2=CCC1C2.
What is the InChIKey of oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate?
The InChIKey is VLEJFSFMBJRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(8-9-4-5-10(13)7-9)12(14)16-11-3-2-6-15-11/h4,10-11H,2-3,5-8H2,1H3.
What are the key properties of oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate?
oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate is sourced from PubChem (CID 23513506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).