1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione

C12H18O2 — CID 127006463

IUPAC1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CC2CCC1CC2
InChIInChI=1S/C12H18O2/c1-8(13)6-12(14)11-7-9-2-4-10(11)5-3-9/h9-11H,2-7H2,1H3
InChIKeyILJAZMTWJXCRSX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds3

About 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione

1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione (PubChem CID 127006463) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
PubChem CID127006463
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CC2CCC1CC2
InChIInChI=1S/C12H18O2/c1-8(13)6-12(14)11-7-9-2-4-10(11)5-3-9/h9-11H,2-7H2,1H3
InChIKeyILJAZMTWJXCRSX-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
CID 140572510
N-methylsulfonylbicyclo[2.2.2]octane-2-carboxamide
CID 136544976
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
CID 92526529
N-(1-chloropropan-2-yl)bicyclo[2.2.2]octane-2-carboxamide
CID 130763089
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
acetyl chloride;bicyclo[2.2.1]heptane
CID 157265989
bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one
CID 90850215
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide
CID 3254874
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione?
The IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione (CID 127006463) is 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione?
The canonical SMILES for 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione is CC(=O)CC(=O)C1CC2CCC1CC2.
What is the InChIKey of 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione?
The InChIKey is ILJAZMTWJXCRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)6-12(14)11-7-9-2-4-10(11)5-3-9/h9-11H,2-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione?
1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione is sourced from PubChem (CID 127006463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).