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

C16H25NO — CID 114277485

IUPAC1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCCC1CCCC(C2(C#N)CCC(C)(C)C2=O)C1
InChIInChI=1S/C16H25NO/c1-4-12-6-5-7-13(10-12)16(11-17)9-8-15(2,3)14(16)18/h12-13H,4-10H2,1-3H3
InChIKeyGAXJOVIZTXKXBH-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.10
Rot. Bonds2

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

1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (PubChem CID 114277485) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
PubChem CID114277485
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCCC1CCCC(C2(C#N)CCC(C)(C)C2=O)C1
InChIInChI=1S/C16H25NO/c1-4-12-6-5-7-13(10-12)16(11-17)9-8-15(2,3)14(16)18/h12-13H,4-10H2,1-3H3
InChIKeyGAXJOVIZTXKXBH-UHFFFAOYSA-N
XLogP4.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
CID 114277439
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
1-cyano-N-(3-ethylcyclohexyl)cyclopentane-1-carboxamide
CID 64749617
1-cyano-N-(3-ethylcyclohexyl)cyclohexane-1-carboxamide
CID 64749228
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol
CID 79956343
3-amino-1-(3-ethylcyclohexyl)cyclopentan-1-ol
CID 80562979
1-(3-ethylcyclohexyl)-3,4-dimethylcyclohexan-1-amine
CID 64733394
1-(4-ethylcyclohexyl)cyclobutane-1-carbonitrile
CID 130513676
1-cyclopropyl-3-ethylcyclopentane-1-carbonitrile
CID 130514258

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (CID 114277485) is 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is CCC1CCCC(C2(C#N)CCC(C)(C)C2=O)C1.
What is the InChIKey of 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The InChIKey is GAXJOVIZTXKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-12-6-5-7-13(10-12)16(11-17)9-8-15(2,3)14(16)18/h12-13H,4-10H2,1-3H3.
What are the key properties of 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile has a molecular weight of 247.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 114277485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).