1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile

C13H21NO — CID 79855839

IUPAC1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(2,3)11(13)15/h4-9H2,1-3H3
InChIKeyWYKDAYSNGDJWAA-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.47
Rot. Bonds3

About 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile

1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile (PubChem CID 79855839) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
PubChem CID79855839
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(2,3)11(13)15/h4-9H2,1-3H3
InChIKeyWYKDAYSNGDJWAA-UHFFFAOYSA-N
XLogP3.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile
CID 79855376
3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
CID 112592261
3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 79855377
1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 79866768
1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855706
1-butyl-4-oxocyclohexane-1-carbonitrile
CID 13146578
1-butyl-2,3-dihydroindene-1-carbonitrile
CID 65408816
2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843
2-oxo-1-(2-propoxyethyl)cyclopentane-1-carbonitrile
CID 106459269
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile (CID 79855839) is 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile is CCCCC1(C#N)CCCC(C)(C)C1=O.
What is the InChIKey of 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The InChIKey is WYKDAYSNGDJWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(2,3)11(13)15/h4-9H2,1-3H3.
What are the key properties of 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 79855839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).