1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one

C11H16O — CID 102086343

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H16O/c1-7(2)11(12)10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyRVAFUUHYHXRTFT-AEJSXWLSSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one (PubChem CID 102086343) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
PubChem CID102086343
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H16O/c1-7(2)11(12)10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyRVAFUUHYHXRTFT-AEJSXWLSSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 10655978
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
[methyl-di(propan-2-yl)silyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 141103584
2-methyl-1-[2-(2-methylpropanoyl)cyclobutyl]propan-1-one
CID 176639154
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114390058
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one (CID 102086343) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one is CC(C)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one?
The InChIKey is RVAFUUHYHXRTFT-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)11(12)10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one is sourced from PubChem (CID 102086343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).