1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile

C32H45NO2 — CID 67898541

IUPAC1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCC(C)CCOc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C32H45NO2/c1-26(2)19-23-35-31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-10-9-21-32(24-30,25-33)20-7-5-3-4-6-8-22-34/h11-18,26,30,34H,3-10,19-24H2,1-2H3
InChIKeyZQJWLNYZXBLXRA-UHFFFAOYSA-N
MW475.72 g/mol
LogP8.67
Rot. Bonds14

About 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile

1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 67898541) has the molecular formula C32H45NO2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
PubChem CID67898541
Molecular FormulaC32H45NO2
Molecular Weight475.72 g/mol
Exact Mass475.35
IUPAC Name1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCC(C)CCOc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C32H45NO2/c1-26(2)19-23-35-31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-10-9-21-32(24-30,25-33)20-7-5-3-4-6-8-22-34/h11-18,26,30,34H,3-10,19-24H2,1-2H3
InChIKeyZQJWLNYZXBLXRA-UHFFFAOYSA-N
XLogP8.67
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 58.67
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-(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-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile (CID 67898541) is 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile is CC(C)CCOc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1.
What is the InChIKey of 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is ZQJWLNYZXBLXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO2/c1-26(2)19-23-35-31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-10-9-21-32(24-30,25-33)20-7-5-3-4-6-8-22-34/h11-18,26,30,34H,3-10,19-24H2,1-2H3.
What are the key properties of 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile?
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 475.72 g/mol, XLogP of 8.67, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).