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

C22H39N — CID 70376577

IUPAC1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(CCC2(C#N)CCCCC2)CC1
InChIInChI=1S/C22H39N/c1-2-3-4-5-7-10-20-11-13-21(14-12-20)15-18-22(19-23)16-8-6-9-17-22/h20-21H,2-18H2,1H3
InChIKeyZKJDHKDWUIVDHE-UHFFFAOYSA-N
MW317.56 g/mol
LogP7.41
Rot. Bonds9

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

1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 70376577) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID70376577
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC Name1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(CCC2(C#N)CCCCC2)CC1
InChIInChI=1S/C22H39N/c1-2-3-4-5-7-10-20-11-13-21(14-12-20)15-18-22(19-23)16-8-6-9-17-22/h20-21H,2-18H2,1H3
InChIKeyZKJDHKDWUIVDHE-UHFFFAOYSA-N
XLogP7.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 57.41
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

4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 18596824
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (CID 70376577) is 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(CCC2(C#N)CCCCC2)CC1.
What is the InChIKey of 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is ZKJDHKDWUIVDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N/c1-2-3-4-5-7-10-20-11-13-21(14-12-20)15-18-22(19-23)16-8-6-9-17-22/h20-21H,2-18H2,1H3.
What are the key properties of 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 317.56 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70376577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).