1-(2-ethylhexyl)cyclohexane-1-carbonitrile

C15H27N — CID 65378046

IUPAC1-(2-ethylhexyl)cyclohexane-1-carbonitrile
SMILESCCCCC(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C15H27N/c1-3-5-9-14(4-2)12-15(13-16)10-7-6-8-11-15/h14H,3-12H2,1-2H3
InChIKeyOFDRJUVGNIMCEQ-UHFFFAOYSA-N
MW221.39 g/mol
LogP5.07
Rot. Bonds6

About 1-(2-ethylhexyl)cyclohexane-1-carbonitrile

1-(2-ethylhexyl)cyclohexane-1-carbonitrile (PubChem CID 65378046) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 1-(2-ethylhexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylhexyl)cyclohexane-1-carbonitrile
PubChem CID65378046
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name1-(2-ethylhexyl)cyclohexane-1-carbonitrile
SMILESCCCCC(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C15H27N/c1-3-5-9-14(4-2)12-15(13-16)10-7-6-8-11-15/h14H,3-12H2,1-2H3
InChIKeyOFDRJUVGNIMCEQ-UHFFFAOYSA-N
XLogP5.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
CID 144507153
1-(2-ethylhexyl)cycloheptan-1-ol
CID 63406622
1-(2-ethylhexyl)cyclohexan-1-ol
CID 63409044
[1-(2-ethylhexyl)cyclohexyl]methanamine
CID 63522503
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 79866768
1-ethylcyclopentane-1-carbonitrile
CID 12859571
1,1,2-tris(2-ethylhexyl)cyclohexane
CID 155657580
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
2-ethyl-2-(2-ethylhexyl)pyrrolidine
CID 66468510

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-ethylhexyl)cyclohexane-1-carbonitrile (CID 65378046) is 1-(2-ethylhexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethylhexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-ethylhexyl)cyclohexane-1-carbonitrile is CCCCC(CC)CC1(C#N)CCCCC1.
What is the InChIKey of 1-(2-ethylhexyl)cyclohexane-1-carbonitrile?
The InChIKey is OFDRJUVGNIMCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-3-5-9-14(4-2)12-15(13-16)10-7-6-8-11-15/h14H,3-12H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)cyclohexane-1-carbonitrile?
1-(2-ethylhexyl)cyclohexane-1-carbonitrile has a molecular weight of 221.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 65378046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).