2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile

C34H55N — CID 57149111

IUPAC2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
SMILESCCCCCCCCc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C34H55N/c1-3-5-7-8-9-12-18-30-19-21-31(22-20-30)34(26-16-11-17-27-34)32(29-35)28-33(23-13-6-4-2)24-14-10-15-25-33/h19-22,32H,3-18,23-28H2,1-2H3
InChIKeyGYWJRSHMUYLJMJ-UHFFFAOYSA-N
MW477.82 g/mol
LogP10.85
Rot. Bonds15

About 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile

2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile (PubChem CID 57149111) has the molecular formula C34H55N and a molecular weight of 477.82 g/mol. Its IUPAC name is 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
PubChem CID57149111
Molecular FormulaC34H55N
Molecular Weight477.82 g/mol
Exact Mass477.43
IUPAC Name2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
SMILESCCCCCCCCc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C34H55N/c1-3-5-7-8-9-12-18-30-19-21-31(22-20-30)34(26-16-11-17-27-34)32(29-35)28-33(23-13-6-4-2)24-14-10-15-25-33/h19-22,32H,3-18,23-28H2,1-2H3
InChIKeyGYWJRSHMUYLJMJ-UHFFFAOYSA-N
XLogP10.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 510.85
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

2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
CID 57027511
2,3-bis(1-butylcyclohexyl)propanenitrile
CID 57225511
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
[2-(4-octylphenyl)oxan-2-yl]silane
CID 123244691
2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
CID 57180466
(1-octylcyclohexyl)methylbenzene
CID 90738886
1,1-dihexadecylcyclopentane
CID 141255150
1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-di(nonyl)cyclopentane
CID 154318487
[1-[(4-pentylanilino)methyl]cyclohexyl]methanol
CID 81400832

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The IUPAC name of 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile (CID 57149111) is 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile.
What is the SMILES notation for 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The canonical SMILES for 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile is CCCCCCCCc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1.
What is the InChIKey of 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The InChIKey is GYWJRSHMUYLJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N/c1-3-5-7-8-9-12-18-30-19-21-31(22-20-30)34(26-16-11-17-27-34)32(29-35)28-33(23-13-6-4-2)24-14-10-15-25-33/h19-22,32H,3-18,23-28H2,1-2H3.
What are the key properties of 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile has a molecular weight of 477.82 g/mol, XLogP of 10.85, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile is sourced from PubChem (CID 57149111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).