1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile

C29H47N — CID 18636156

IUPAC1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C#N)(CCCCCCCC)CC2)cc1
InChIInChI=1S/C29H47N/c1-3-5-7-9-11-13-15-26-16-18-27(19-17-26)28-20-23-29(25-30,24-21-28)22-14-12-10-8-6-4-2/h16-19,28H,3-15,20-24H2,1-2H3
InChIKeyYKXGPJQDHYFUQV-UHFFFAOYSA-N
MW409.70 g/mol
LogP9.51
Rot. Bonds15

About 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile

1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile (PubChem CID 18636156) has the molecular formula C29H47N and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
PubChem CID18636156
Molecular FormulaC29H47N
Molecular Weight409.70 g/mol
Exact Mass409.37
IUPAC Name1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C#N)(CCCCCCCC)CC2)cc1
InChIInChI=1S/C29H47N/c1-3-5-7-9-11-13-15-26-16-18-27(19-17-26)28-20-23-29(25-30,24-21-28)22-14-12-10-8-6-4-2/h16-19,28H,3-15,20-24H2,1-2H3
InChIKeyYKXGPJQDHYFUQV-UHFFFAOYSA-N
XLogP9.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
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
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
CID 18650665
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile (CID 18636156) is 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(C2CCC(C#N)(CCCCCCCC)CC2)cc1.
What is the InChIKey of 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is YKXGPJQDHYFUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N/c1-3-5-7-9-11-13-15-26-16-18-27(19-17-26)28-20-23-29(25-30,24-21-28)22-14-12-10-8-6-4-2/h16-19,28H,3-15,20-24H2,1-2H3.
What are the key properties of 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 409.70 g/mol, XLogP of 9.51, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18636156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).