3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile

C35H51NO2 — CID 67898547

IUPAC3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C35H51NO2/c1-3-13-33(14-4-2)38-34-22-20-30(21-23-34)29-16-18-31(19-17-29)32-15-12-25-35(27-32,28-36)24-10-8-6-5-7-9-11-26-37/h16-23,32-33,37H,3-15,24-27H2,1-2H3
InChIKeyWFIRPOKZQUWOMG-UHFFFAOYSA-N
MW517.80 g/mol
LogP9.98
Rot. Bonds17

About 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile

3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile (PubChem CID 67898547) has the molecular formula C35H51NO2 and a molecular weight of 517.80 g/mol. Its IUPAC name is 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
PubChem CID67898547
Molecular FormulaC35H51NO2
Molecular Weight517.80 g/mol
Exact Mass517.39
IUPAC Name3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C35H51NO2/c1-3-13-33(14-4-2)38-34-22-20-30(21-23-34)29-16-18-31(19-17-29)32-15-12-25-35(27-32,28-36)24-10-8-6-5-7-9-11-26-37/h16-23,32-33,37H,3-15,24-27H2,1-2H3
InChIKeyWFIRPOKZQUWOMG-UHFFFAOYSA-N
XLogP9.98
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 59.98
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

3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297
1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
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
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile (CID 67898547) is 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile is CCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCCO)C3)cc2)cc1.
What is the InChIKey of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile?
The InChIKey is WFIRPOKZQUWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO2/c1-3-13-33(14-4-2)38-34-22-20-30(21-23-34)29-16-18-31(19-17-29)32-15-12-25-35(27-32,28-36)24-10-8-6-5-7-9-11-26-37/h16-23,32-33,37H,3-15,24-27H2,1-2H3.
What are the key properties of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile?
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile has a molecular weight of 517.80 g/mol, XLogP of 9.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).