3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one

C13H18O2 — CID 18345686

IUPAC3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one
SMILESCC(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-8(11-4-5-15-13(11)14)12-7-9-2-3-10(12)6-9/h2-3,8-12H,4-7H2,1H3
InChIKeyXFCSUQIWJANONZ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds2

About 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one

3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one (PubChem CID 18345686) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one
PubChem CID18345686
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one
SMILESCC(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-8(11-4-5-15-13(11)14)12-7-9-2-3-10(12)6-9/h2-3,8-12H,4-7H2,1H3
InChIKeyXFCSUQIWJANONZ-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one (CID 18345686) is 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one is CC(C1CCOC1=O)C1CC2C=CC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one?
The InChIKey is XFCSUQIWJANONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(11-4-5-15-13(11)14)12-7-9-2-3-10(12)6-9/h2-3,8-12H,4-7H2,1H3.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one?
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one is sourced from PubChem (CID 18345686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).