bicyclo[2.2.2]octan-2-one;ethane

C10H18O — CID 91487453

IUPACbicyclo[2.2.2]octan-2-one;ethane
SMILESCC.O=C1CC2CCC1CC2
InChIInChI=1S/C8H12O.C2H6/c9-8-5-6-1-3-7(8)4-2-6;1-2/h6-7H,1-5H2;1-2H3
InChIKeyKLEXRBVRKSUYEM-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.79
Rot. Bonds

About bicyclo[2.2.2]octan-2-one;ethane

bicyclo[2.2.2]octan-2-one;ethane (PubChem CID 91487453) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is bicyclo[2.2.2]octan-2-one;ethane.

Molecular Properties

Compound Namebicyclo[2.2.2]octan-2-one;ethane
PubChem CID91487453
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Namebicyclo[2.2.2]octan-2-one;ethane
SMILESCC.O=C1CC2CCC1CC2
InChIInChI=1S/C8H12O.C2H6/c9-8-5-6-1-3-7(8)4-2-6;1-2/h6-7H,1-5H2;1-2H3
InChIKeyKLEXRBVRKSUYEM-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze bicyclo[2.2.2]octan-2-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[3.3.2]decane-2,7-dione
CID 85344457
adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one
CID 159485071
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 86064761
2-azabicyclo[2.2.2]octan-6-one
CID 54493301
(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one
CID 10796965
(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
CID 165441555
ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
CID 91364576
2-azabicyclo[2.2.2]octan-5-one;hydrochloride
CID 117046375
ethane;3-ethyl-3-azabicyclo[3.2.1]octan-2-one
CID 143012148
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
5-methoxybicyclo[2.2.1]heptan-2-one
CID 14020380
methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
CID 23542378

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octan-2-one;ethane?
The IUPAC name of bicyclo[2.2.2]octan-2-one;ethane (CID 91487453) is bicyclo[2.2.2]octan-2-one;ethane.
What is the SMILES notation for bicyclo[2.2.2]octan-2-one;ethane?
The canonical SMILES for bicyclo[2.2.2]octan-2-one;ethane is CC.O=C1CC2CCC1CC2.
What is the InChIKey of bicyclo[2.2.2]octan-2-one;ethane?
The InChIKey is KLEXRBVRKSUYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C2H6/c9-8-5-6-1-3-7(8)4-2-6;1-2/h6-7H,1-5H2;1-2H3.
What are the key properties of bicyclo[2.2.2]octan-2-one;ethane?
bicyclo[2.2.2]octan-2-one;ethane has a molecular weight of 154.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octan-2-one;ethane is sourced from PubChem (CID 91487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).