4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one

C11H16O — CID 13347957

IUPAC4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one
SMILESCC(C)C1C=CC2CC(=O)C1C2
InChIInChI=1S/C11H16O/c1-7(2)9-4-3-8-5-10(9)11(12)6-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyYLERCOKWZXDQRD-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds1

About 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one

4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one (PubChem CID 13347957) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one.

Molecular Properties

Compound Name4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one
PubChem CID13347957
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one
SMILESCC(C)C1C=CC2CC(=O)C1C2
InChIInChI=1S/C11H16O/c1-7(2)9-4-3-8-5-10(9)11(12)6-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyYLERCOKWZXDQRD-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.42
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-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one?
The IUPAC name of 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one (CID 13347957) is 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one.
What is the SMILES notation for 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one?
The canonical SMILES for 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one is CC(C)C1C=CC2CC(=O)C1C2.
What is the InChIKey of 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one?
The InChIKey is YLERCOKWZXDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)9-4-3-8-5-10(9)11(12)6-8/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one?
4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one has a molecular weight of 164.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one is sourced from PubChem (CID 13347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).