4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile

C25H45N — CID 18596732

IUPAC4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H45N/c1-3-5-6-7-8-10-23-15-18-25(21-26,19-16-23)20-17-24-13-11-22(9-4-2)12-14-24/h22-24H,3-20H2,1-2H3
InChIKeySNFCLYMIBBESHG-UHFFFAOYSA-N
MW359.64 g/mol
LogP8.43
Rot. Bonds11

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

4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 18596732) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID18596732
Molecular FormulaC25H45N
Molecular Weight359.64 g/mol
Exact Mass359.36
IUPAC Name4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H45N/c1-3-5-6-7-8-10-23-15-18-25(21-26,19-16-23)20-17-24-13-11-22(9-4-2)12-14-24/h22-24H,3-20H2,1-2H3
InChIKeySNFCLYMIBBESHG-UHFFFAOYSA-N
XLogP8.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 58.43
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-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-pentyl-1-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597062
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
1-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile (CID 18596732) is 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(C#N)(CCC2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is SNFCLYMIBBESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N/c1-3-5-6-7-8-10-23-15-18-25(21-26,19-16-23)20-17-24-13-11-22(9-4-2)12-14-24/h22-24H,3-20H2,1-2H3.
What are the key properties of 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile?
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 359.64 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).