4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile

C31H51NO — CID 139882493

IUPAC4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(c2ccc(OCCC(C)CCCC(C)C)cc2)CC1
InChIInChI=1S/C31H51NO/c1-5-6-7-8-9-10-21-31(25-32)22-18-29(19-23-31)28-14-16-30(17-15-28)33-24-20-27(4)13-11-12-26(2)3/h14-17,26-27,29H,5-13,18-24H2,1-4H3
InChIKeyIJEQCLFGDHVXMD-UHFFFAOYSA-N
MW453.76 g/mol
LogP9.84
Rot. Bonds16

About 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile

4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile (PubChem CID 139882493) has the molecular formula C31H51NO and a molecular weight of 453.76 g/mol. Its IUPAC name is 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
PubChem CID139882493
Molecular FormulaC31H51NO
Molecular Weight453.76 g/mol
Exact Mass453.40
IUPAC Name4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(c2ccc(OCCC(C)CCCC(C)C)cc2)CC1
InChIInChI=1S/C31H51NO/c1-5-6-7-8-9-10-21-31(25-32)22-18-29(19-23-31)28-14-16-30(17-15-28)33-24-20-27(4)13-11-12-26(2)3/h14-17,26-27,29H,5-13,18-24H2,1-4H3
InChIKeyIJEQCLFGDHVXMD-UHFFFAOYSA-N
XLogP9.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
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
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646115
[4-[4-(4-cyano-4-nonylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646114
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile (CID 139882493) is 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile is CCCCCCCCC1(C#N)CCC(c2ccc(OCCC(C)CCCC(C)C)cc2)CC1.
What is the InChIKey of 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile?
The InChIKey is IJEQCLFGDHVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO/c1-5-6-7-8-9-10-21-31(25-32)22-18-29(19-23-31)28-14-16-30(17-15-28)33-24-20-27(4)13-11-12-26(2)3/h14-17,26-27,29H,5-13,18-24H2,1-4H3.
What are the key properties of 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile?
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile has a molecular weight of 453.76 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile is sourced from PubChem (CID 139882493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).