1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C16H18O — CID 24767376

IUPAC1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O/c1-10-3-5-12(6-4-10)16-14-8-7-13(9-14)15(16)11(2)17/h3-8,13-16H,9H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyFHADSLOVKLGFDM-QKPAOTATSA-N
MW226.32 g/mol
LogP3.49
Rot. Bonds2

About 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 24767376) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID24767376
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O/c1-10-3-5-12(6-4-10)16-14-8-7-13(9-14)15(16)11(2)17/h3-8,13-16H,9H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyFHADSLOVKLGFDM-QKPAOTATSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.49
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 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 24767376) is 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is FHADSLOVKLGFDM-QKPAOTATSA-N. The full InChI is InChI=1S/C16H18O/c1-10-3-5-12(6-4-10)16-14-8-7-13(9-14)15(16)11(2)17/h3-8,13-16H,9H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 24767376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).