2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane

C11H16O — CID 18410369

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane
SMILESC1=CC2CC1CC2CCC1CO1
InChIInChI=1S/C11H16O/c1-2-9-5-8(1)6-10(9)3-4-11-7-12-11/h1-2,8-11H,3-7H2
InChIKeyDNKWNPPMHHHLPK-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.38
Rot. Bonds3

About 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane

2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane (PubChem CID 18410369) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane
PubChem CID18410369
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane
SMILESC1=CC2CC1CC2CCC1CO1
InChIInChI=1S/C11H16O/c1-2-9-5-8(1)6-10(9)3-4-11-7-12-11/h1-2,8-11H,3-7H2
InChIKeyDNKWNPPMHHHLPK-UHFFFAOYSA-N
XLogP2.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane (CID 18410369) is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane is C1=CC2CC1CC2CCC1CO1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane?
The InChIKey is DNKWNPPMHHHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-2-9-5-8(1)6-10(9)3-4-11-7-12-11/h1-2,8-11H,3-7H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane?
2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane has a molecular weight of 164.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxirane is sourced from PubChem (CID 18410369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).