1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile

C34H49NO — CID 139882361

IUPAC1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(C#N)(CCC(C)CCCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C34H49NO/c1-5-6-7-25-36-33-17-15-31(16-18-33)29-11-13-30(14-12-29)32-20-23-34(26-35,24-21-32)22-19-28(4)10-8-9-27(2)3/h11-18,27-28,32H,5-10,19-25H2,1-4H3
InChIKeyNUBOYOSRLUZVDR-UHFFFAOYSA-N
MW487.77 g/mol
LogP10.33
Rot. Bonds14

About 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile

1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 139882361) has the molecular formula C34H49NO and a molecular weight of 487.77 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID139882361
Molecular FormulaC34H49NO
Molecular Weight487.77 g/mol
Exact Mass487.38
IUPAC Name1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(C#N)(CCC(C)CCCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C34H49NO/c1-5-6-7-25-36-33-17-15-31(16-18-33)29-11-13-30(14-12-29)32-20-23-34(26-35,24-21-32)22-19-28(4)10-8-9-27(2)3/h11-18,27-28,32H,5-10,19-25H2,1-4H3
InChIKeyNUBOYOSRLUZVDR-UHFFFAOYSA-N
XLogP10.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 510.33
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

4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
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-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
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
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294
[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
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile (CID 139882361) is 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile is CCCCCOc1ccc(-c2ccc(C3CCC(C#N)(CCC(C)CCCC(C)C)CC3)cc2)cc1.
What is the InChIKey of 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is NUBOYOSRLUZVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO/c1-5-6-7-25-36-33-17-15-31(16-18-33)29-11-13-30(14-12-29)32-20-23-34(26-35,24-21-32)22-19-28(4)10-8-9-27(2)3/h11-18,27-28,32H,5-10,19-25H2,1-4H3.
What are the key properties of 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 487.77 g/mol, XLogP of 10.33, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 139882361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).