1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile

C25H43N — CID 18643364

IUPAC1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCCCC1CCC(C2CCC(C3(C#N)CCC(CC)CC3)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25(19-26)17-15-20(4-2)16-18-25/h20-24H,3-18H2,1-2H3
InChIKeyZPNCQHRSZXYNPF-UHFFFAOYSA-N
MW357.63 g/mol
LogP7.90
Rot. Bonds6

About 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile

1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 18643364) has the molecular formula C25H43N and a molecular weight of 357.63 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID18643364
Molecular FormulaC25H43N
Molecular Weight357.63 g/mol
Exact Mass357.34
IUPAC Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCCCC1CCC(C2CCC(C3(C#N)CCC(CC)CC3)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25(19-26)17-15-20(4-2)16-18-25/h20-24H,3-18H2,1-2H3
InChIKeyZPNCQHRSZXYNPF-UHFFFAOYSA-N
XLogP7.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
1-(4-ethylcyclohexyl)cyclobutane-1-carbonitrile
CID 130513676
6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
CID 23311906
1-cyclopropyl-3-ethylcyclopentane-1-carbonitrile
CID 130514258
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
1-butyl-4-ethylcyclohexane;methane
CID 145295190
4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 57025886
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716
4-(4-butylcyclohexyl)-1-[(Z)-prop-1-enyl]cyclohexane-1-carbonitrile
CID 67922655
3-butyl-11-(4-butylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633672
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile (CID 18643364) is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile is CCCCC1CCC(C2CCC(C3(C#N)CCC(CC)CC3)CC2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is ZPNCQHRSZXYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25(19-26)17-15-20(4-2)16-18-25/h20-24H,3-18H2,1-2H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile?
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 357.63 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18643364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).