4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile

C23H41N — CID 18596908

IUPAC4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C23H41N/c1-3-5-6-7-8-9-16-23(19-24)17-14-22(15-18-23)21-12-10-20(4-2)11-13-21/h20-22H,3-18H2,1-2H3
InChIKeyBXNKGYNRIYZLRG-UHFFFAOYSA-N
MW331.59 g/mol
LogP7.65
Rot. Bonds9

About 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile

4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile (PubChem CID 18596908) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
PubChem CID18596908
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C23H41N/c1-3-5-6-7-8-9-16-23(19-24)17-14-22(15-18-23)21-12-10-20(4-2)11-13-21/h20-22H,3-18H2,1-2H3
InChIKeyBXNKGYNRIYZLRG-UHFFFAOYSA-N
XLogP7.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile (CID 18596908) is 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile is CCCCCCCCC1(C#N)CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile?
The InChIKey is BXNKGYNRIYZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N/c1-3-5-6-7-8-9-16-23(19-24)17-14-22(15-18-23)21-12-10-20(4-2)11-13-21/h20-22H,3-18H2,1-2H3.
What are the key properties of 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile?
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile has a molecular weight of 331.59 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).