1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile

C34H51NO — CID 70427820

IUPAC1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCCOC1(C2CCC(C#N)(CCCCCC)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C34H51NO/c1-3-5-7-9-10-11-16-28-36-34(26-19-31(20-27-34)30-17-13-12-14-18-30)32-21-24-33(29-35,25-22-32)23-15-8-6-4-2/h12-14,17-20,26,32H,3-11,15-16,21-25,27-28H2,1-2H3
InChIKeyVUCXPMGMIPYHGX-UHFFFAOYSA-N
MW489.79 g/mol
LogP10.21
Rot. Bonds16

About 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile

1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile (PubChem CID 70427820) has the molecular formula C34H51NO and a molecular weight of 489.79 g/mol. Its IUPAC name is 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
PubChem CID70427820
Molecular FormulaC34H51NO
Molecular Weight489.79 g/mol
Exact Mass489.40
IUPAC Name1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCCOC1(C2CCC(C#N)(CCCCCC)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C34H51NO/c1-3-5-7-9-10-11-16-28-36-34(26-19-31(20-27-34)30-17-13-12-14-18-30)32-21-24-33(29-35,25-22-32)23-15-8-6-4-2/h12-14,17-20,26,32H,3-11,15-16,21-25,27-28H2,1-2H3
InChIKeyVUCXPMGMIPYHGX-UHFFFAOYSA-N
XLogP10.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 510.21
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-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
CID 23180752
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
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
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile (CID 70427820) is 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile is CCCCCCCCCOC1(C2CCC(C#N)(CCCCCC)CC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is VUCXPMGMIPYHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO/c1-3-5-7-9-10-11-16-28-36-34(26-19-31(20-27-34)30-17-13-12-14-18-30)32-21-24-33(29-35,25-22-32)23-15-8-6-4-2/h12-14,17-20,26,32H,3-11,15-16,21-25,27-28H2,1-2H3.
What are the key properties of 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile?
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 489.79 g/mol, XLogP of 10.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 70427820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).