3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one

C12H16O3 — CID 18345689

IUPAC3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one
SMILESO=C1OCCC1C(O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(9-3-4-15-12(9)14)10-6-7-1-2-8(10)5-7/h1-2,7-11,13H,3-6H2
InChIKeyJEXQCIKRGPMVQW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.12
Rot. Bonds2

About 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one

3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one (PubChem CID 18345689) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one
PubChem CID18345689
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one
SMILESO=C1OCCC1C(O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(9-3-4-15-12(9)14)10-6-7-1-2-8(10)5-7/h1-2,7-11,13H,3-6H2
InChIKeyJEXQCIKRGPMVQW-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one?
The IUPAC name of 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one (CID 18345689) is 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one.
What is the SMILES notation for 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one?
The canonical SMILES for 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one is O=C1OCCC1C(O)C1CC2C=CC1C2.
What is the InChIKey of 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one?
The InChIKey is JEXQCIKRGPMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11(9-3-4-15-12(9)14)10-6-7-1-2-8(10)5-7/h1-2,7-11,13H,3-6H2.
What are the key properties of 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one?
3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one is sourced from PubChem (CID 18345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).