1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one

C13H20O — CID 102272291

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
SMILESCCCCCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H20O/c1-2-3-4-5-13(14)12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyDZVILVOROIHFNK-GRYCIOLGSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds5

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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one (PubChem CID 102272291) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
PubChem CID102272291
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
SMILESCCCCCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H20O/c1-2-3-4-5-13(14)12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyDZVILVOROIHFNK-GRYCIOLGSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride
CID 90067805
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one
CID 142186990
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane
CID 142186989
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
CID 162896355

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one (CID 102272291) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one is CCCCCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one?
The InChIKey is DZVILVOROIHFNK-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-5-13(14)12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one is sourced from PubChem (CID 102272291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).