1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

C16H27NO — CID 79866768

IUPAC1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCCCCC(CC)CC1(C#N)CCC(C)(C)C1=O
InChIInChI=1S/C16H27NO/c1-5-7-8-13(6-2)11-16(12-17)10-9-15(3,4)14(16)18/h13H,5-11H2,1-4H3
InChIKeyXGZQMCBHNWOLBF-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.49
Rot. Bonds6

About 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (PubChem CID 79866768) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
PubChem CID79866768
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCCCCC(CC)CC1(C#N)CCC(C)(C)C1=O
InChIInChI=1S/C16H27NO/c1-5-7-8-13(6-2)11-16(12-17)10-9-15(3,4)14(16)18/h13H,5-11H2,1-4H3
InChIKeyXGZQMCBHNWOLBF-UHFFFAOYSA-N
XLogP4.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 79855377
1-(2-ethylhexyl)cyclohexane-1-carbonitrile
CID 65378046
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
CID 157419162
1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 113456041
1-(2-ethylhexyl)cycloheptan-1-ol
CID 63406622
1-(2-ethylhexyl)cyclohexan-1-ol
CID 63409044
1-(2-ethylhexyl)-4,4-dimethylcycloheptan-1-ol
CID 65085643
[1-(2-ethylhexyl)cyclohexyl]methanamine
CID 63522503
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (CID 79866768) is 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is CCCCC(CC)CC1(C#N)CCC(C)(C)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The InChIKey is XGZQMCBHNWOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-7-8-13(6-2)11-16(12-17)10-9-15(3,4)14(16)18/h13H,5-11H2,1-4H3.
What are the key properties of 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 79866768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).