1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile

C36H53NO2 — CID 67898297

IUPAC1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCCCCCCO)cc3)cc2)C1
InChIInChI=1S/C36H53NO2/c1-3-5-6-11-25-36(29-37)26-13-15-33(28-36)32-19-17-30(18-20-32)31-21-23-35(24-22-31)39-34(14-4-2)16-10-8-7-9-12-27-38/h17-24,33-34,38H,3-16,25-28H2,1-2H3
InChIKeyCUOFOALJKVCYLF-UHFFFAOYSA-N
MW531.83 g/mol
LogP10.37
Rot. Bonds18

About 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile

1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 67898297) has the molecular formula C36H53NO2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
PubChem CID67898297
Molecular FormulaC36H53NO2
Molecular Weight531.83 g/mol
Exact Mass531.41
IUPAC Name1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCCCCCCO)cc3)cc2)C1
InChIInChI=1S/C36H53NO2/c1-3-5-6-11-25-36(29-37)26-13-15-33(28-36)32-19-17-30(18-20-32)31-21-23-35(24-22-31)39-34(14-4-2)16-10-8-7-9-12-27-38/h17-24,33-34,38H,3-16,25-28H2,1-2H3
InChIKeyCUOFOALJKVCYLF-UHFFFAOYSA-N
XLogP10.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile (CID 67898297) is 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile is CCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCCCCCCO)cc3)cc2)C1.
What is the InChIKey of 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is CUOFOALJKVCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO2/c1-3-5-6-11-25-36(29-37)26-13-15-33(28-36)32-19-17-30(18-20-32)31-21-23-35(24-22-31)39-34(14-4-2)16-10-8-7-9-12-27-38/h17-24,33-34,38H,3-16,25-28H2,1-2H3.
What are the key properties of 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 531.83 g/mol, XLogP of 10.37, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).