4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile

C21H37NO — CID 57125938

IUPAC4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCC(C)OC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-17(2)23-21-14-12-20(13-15-21)19-10-8-18(16-22)9-11-19/h17-21H,3-15H2,1-2H3
InChIKeyHFKPRJAQCCFOIX-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.25
Rot. Bonds8

About 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile

4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 57125938) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile
PubChem CID57125938
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCC(C)OC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-17(2)23-21-14-12-20(13-15-21)19-10-8-18(16-22)9-11-19/h17-21H,3-15H2,1-2H3
InChIKeyHFKPRJAQCCFOIX-UHFFFAOYSA-N
XLogP6.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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'}

Analyze 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptan-2-yloxy-4-methylcyclohexane
CID 71132789
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
1-tert-butyl-4-hexan-2-yloxycyclohexane
CID 126552494
4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19380427
1,2-di(heptan-2-yloxy)cyclohexane
CID 91603551
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone
CID 156679225
4-(6-methylnonan-3-yl)cyclohexane-1-carbonitrile
CID 143834076
2-ethoxytridecane
CID 54143367
1-butan-2-yloxy-4-pentan-2-ylcyclohexane
CID 123764512
1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane
CID 121463193

Frequently Asked Questions

What is the IUPAC name of 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile (CID 57125938) is 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile is CCCCCCC(C)OC1CCC(C2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is HFKPRJAQCCFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-4-5-6-7-17(2)23-21-14-12-20(13-15-21)19-10-8-18(16-22)9-11-19/h17-21H,3-15H2,1-2H3.
What are the key properties of 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile?
4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octan-2-yloxycyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 57125938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).