1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one

C13H22O — CID 159589703

IUPAC1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C13H22O/c1-10(2)9-12(14)13-6-3-11(4-7-13)5-8-13/h10-11H,3-9H2,1-2H3
InChIKeyHNAPDNSDYOOGJR-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds3

About 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one

1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one (PubChem CID 159589703) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
PubChem CID159589703
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C13H22O/c1-10(2)9-12(14)13-6-3-11(4-7-13)5-8-13/h10-11H,3-9H2,1-2H3
InChIKeyHNAPDNSDYOOGJR-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116750112
1-(2-amino-1-methylcyclopentyl)-3-methylbutan-1-one
CID 116607171
1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
CID 116749440
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
1-(3-methylbutanoyl)cyclopropane-1-carbonitrile
CID 116920785
3-methyl-1-[1-(3-methylbutyl)cyclopropyl]butan-1-one
CID 169289970
1-(1-fluorocyclobutyl)-3-methylbutan-1-one;1-(1-fluorocyclopropyl)-3-methylbutan-1-one
CID 158947241
1-[1-(methoxymethyl)-2-methylcyclopentyl]-3-methylbutan-1-one
CID 67427162
3-methyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one
CID 79058169
1-(3,3-dimethylcyclohexyl)-4-methylpentan-2-one
CID 57219007
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one (CID 159589703) is 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one is CC(C)CC(=O)C12CCC(CC1)CC2.
What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one?
The InChIKey is HNAPDNSDYOOGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)9-12(14)13-6-3-11(4-7-13)5-8-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one?
1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one is sourced from PubChem (CID 159589703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).