4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile

C21H37NO — CID 57058865

IUPAC4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCOC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h18-21H,2-16H2,1H3
InChIKeyJXUNWUPBVNCCJN-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.25
Rot. Bonds9

About 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile

4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 57058865) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
PubChem CID57058865
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCOC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h18-21H,2-16H2,1H3
InChIKeyJXUNWUPBVNCCJN-UHFFFAOYSA-N
XLogP6.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile (CID 57058865) is 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile is CCCCCCCCOC1CCC(C2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is JXUNWUPBVNCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h18-21H,2-16H2,1H3.
What are the key properties of 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile?
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 57058865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).