4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile

C23H39N — CID 20693737

IUPAC4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(CCC2(C#N)CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-18-3-7-20(8-4-18)11-14-23(17-24)15-12-22(13-16-23)21-9-5-19(2)6-10-21/h18-22H,3-16H2,1-2H3
InChIKeyRPFJOQXBGNVPFX-UHFFFAOYSA-N
MW329.57 g/mol
LogP7.12
Rot. Bonds4

About 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile

4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 20693737) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID20693737
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(CCC2(C#N)CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-18-3-7-20(8-4-18)11-14-23(17-24)15-12-22(13-16-23)21-9-5-19(2)6-10-21/h18-22H,3-16H2,1-2H3
InChIKeyRPFJOQXBGNVPFX-UHFFFAOYSA-N
XLogP7.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-(4-butylcyclohexyl)-1-[(Z)-hept-3-enyl]cyclohexane-1-carbonitrile
CID 67922597
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
CID 67922580
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922584
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (CID 20693737) is 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is CC1CCC(CCC2(C#N)CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is RPFJOQXBGNVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-18-3-7-20(8-4-18)11-14-23(17-24)15-12-22(13-16-23)21-9-5-19(2)6-10-21/h18-22H,3-16H2,1-2H3.
What are the key properties of 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 20693737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).