(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one

C11H16O — CID 131043047

IUPAC(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one
SMILESC=C[C@@H]1C[C@H]2CCCC[C@H]1C2=O
InChIInChI=1S/C11H16O/c1-2-8-7-9-5-3-4-6-10(8)11(9)12/h2,8-10H,1,3-7H2/t8-,9-,10-/m1/s1
InChIKeyJWRPWZYRDOUQHE-OPRDCNLKSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one

(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one (PubChem CID 131043047) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one.

Molecular Properties

Compound Name(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one
PubChem CID131043047
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one
SMILESC=C[C@@H]1C[C@H]2CCCC[C@H]1C2=O
InChIInChI=1S/C11H16O/c1-2-8-7-9-5-3-4-6-10(8)11(9)12/h2,8-10H,1,3-7H2/t8-,9-,10-/m1/s1
InChIKeyJWRPWZYRDOUQHE-OPRDCNLKSA-N
XLogP2.57
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 ≤ 52.57
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 (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one?
The IUPAC name of (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one (CID 131043047) is (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one.
What is the SMILES notation for (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one?
The canonical SMILES for (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one is C=C[C@@H]1C[C@H]2CCCC[C@H]1C2=O.
What is the InChIKey of (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one?
The InChIKey is JWRPWZYRDOUQHE-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16O/c1-2-8-7-9-5-3-4-6-10(8)11(9)12/h2,8-10H,1,3-7H2/t8-,9-,10-/m1/s1.
What are the key properties of (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one?
(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one is sourced from PubChem (CID 131043047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).