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

C26H47N — CID 18596716

IUPAC4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(CCC2(C#N)CCC(CCCC)CC2)CC1
InChIInChI=1S/C26H47N/c1-3-5-7-8-9-11-23-12-14-25(15-13-23)18-21-26(22-27)19-16-24(17-20-26)10-6-4-2/h23-25H,3-21H2,1-2H3
InChIKeyAKHSZXWOYMXGLC-UHFFFAOYSA-N
MW373.67 g/mol
LogP8.82
Rot. Bonds12

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

4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 18596716) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID18596716
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(CCC2(C#N)CCC(CCCC)CC2)CC1
InChIInChI=1S/C26H47N/c1-3-5-7-8-9-11-23-12-14-25(15-13-23)18-21-26(22-27)19-16-24(17-20-26)10-6-4-2/h23-25H,3-21H2,1-2H3
InChIKeyAKHSZXWOYMXGLC-UHFFFAOYSA-N
XLogP8.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 58.82
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-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597040
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
4-pentyl-1-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597062
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 18596824
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (CID 18596716) is 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(CCC2(C#N)CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is AKHSZXWOYMXGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-3-5-7-8-9-11-23-12-14-25(15-13-23)18-21-26(22-27)19-16-24(17-20-26)10-6-4-2/h23-25H,3-21H2,1-2H3.
What are the key properties of 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 373.67 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).