1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone

C11H16O2 — CID 15749260

IUPAC1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCCOC1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C11H16O2/c1-3-13-11-9-5-4-8(6-9)10(11)7(2)12/h4-5,8-11H,3,6H2,1-2H3
InChIKeyMOONVMXVWOOUEJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds3

About 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone

1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone (PubChem CID 15749260) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone.

Molecular Properties

Compound Name1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
PubChem CID15749260
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCCOC1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C11H16O2/c1-3-13-11-9-5-4-8(6-9)10(11)7(2)12/h4-5,8-11H,3,6H2,1-2H3
InChIKeyMOONVMXVWOOUEJ-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
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 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The IUPAC name of 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone (CID 15749260) is 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone.
What is the SMILES notation for 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The canonical SMILES for 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone is CCOC1C2C=CC(C2)C1C(C)=O.
What is the InChIKey of 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The InChIKey is MOONVMXVWOOUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-13-11-9-5-4-8(6-9)10(11)7(2)12/h4-5,8-11H,3,6H2,1-2H3.
What are the key properties of 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone is sourced from PubChem (CID 15749260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).