4-ethylbicyclo[2.2.1]hept-5-en-2-one

C9H12O — CID 150263505

IUPAC4-ethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCCC12C=CC(C1)C(=O)C2
InChIInChI=1S/C9H12O/c1-2-9-4-3-7(5-9)8(10)6-9/h3-4,7H,2,5-6H2,1H3
InChIKeyGCAYZROYDIPPDE-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds1

About 4-ethylbicyclo[2.2.1]hept-5-en-2-one

4-ethylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 150263505) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4-ethylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name4-ethylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID150263505
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4-ethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCCC12C=CC(C1)C(=O)C2
InChIInChI=1S/C9H12O/c1-2-9-4-3-7(5-9)8(10)6-9/h3-4,7H,2,5-6H2,1H3
InChIKeyGCAYZROYDIPPDE-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 4-ethylbicyclo[2.2.1]hept-5-en-2-one (CID 150263505) is 4-ethylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 4-ethylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 4-ethylbicyclo[2.2.1]hept-5-en-2-one is CCC12C=CC(C1)C(=O)C2.
What is the InChIKey of 4-ethylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is GCAYZROYDIPPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-9-4-3-7(5-9)8(10)6-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-ethylbicyclo[2.2.1]hept-5-en-2-one?
4-ethylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 150263505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).