1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone

C11H12O — CID 15577447

IUPAC1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
SMILESCC(=O)C1[C@@H]2C=CC=C[C@H]1C=C2
InChIInChI=1S/C11H12O/c1-8(12)11-9-4-2-3-5-10(11)7-6-9/h2-7,9-11H,1H3/t9-,10+,11?
InChIKeyUGJOWCPNNGDYNR-ZACCUICWSA-N
MW160.22 g/mol
LogP2.12
Rot. Bonds1

About 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone

1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone (PubChem CID 15577447) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
PubChem CID15577447
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
SMILESCC(=O)C1[C@@H]2C=CC=C[C@H]1C=C2
InChIInChI=1S/C11H12O/c1-8(12)11-9-4-2-3-5-10(11)7-6-9/h2-7,9-11H,1H3/t9-,10+,11?
InChIKeyUGJOWCPNNGDYNR-ZACCUICWSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone?
The IUPAC name of 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone (CID 15577447) is 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone?
The canonical SMILES for 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone is CC(=O)C1[C@@H]2C=CC=C[C@H]1C=C2.
What is the InChIKey of 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone?
The InChIKey is UGJOWCPNNGDYNR-ZACCUICWSA-N. The full InChI is InChI=1S/C11H12O/c1-8(12)11-9-4-2-3-5-10(11)7-6-9/h2-7,9-11H,1H3/t9-,10+,11?.
What are the key properties of 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone?
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone has a molecular weight of 160.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone is sourced from PubChem (CID 15577447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).