1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one

C12H18O2 — CID 101267961

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H18O2/c1-12(2,14)11(13)10-7-8-3-5-9(10)6-4-8/h3,5,8-10,14H,4,6-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyLXNBNJHAWPFRPD-AEJSXWLSSA-N
MW194.27 g/mol
LogP1.93
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one

1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 101267961) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID101267961
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H18O2/c1-12(2,14)11(13)10-7-8-3-5-9(10)6-4-8/h3,5,8-10,14H,4,6-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyLXNBNJHAWPFRPD-AEJSXWLSSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one (CID 101267961) is 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is LXNBNJHAWPFRPD-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,14)11(13)10-7-8-3-5-9(10)6-4-8/h3,5,8-10,14H,4,6-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one?
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 194.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 101267961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).