1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene

C30H44 — CID 20539381

IUPAC1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-7-8-9-10-12-26-15-19-28(20-16-26)30-23-21-29(22-24-30)27-17-13-25(11-4-2)14-18-27/h15-16,19-25,27H,3-14,17-18H2,1-2H3
InChIKeyPRJNIFQMUUHDKE-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.72
Rot. Bonds12

About 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene

1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 20539381) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID20539381
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-7-8-9-10-12-26-15-19-28(20-16-26)30-23-21-29(22-24-30)27-17-13-25(11-4-2)14-18-27/h15-16,19-25,27H,3-14,17-18H2,1-2H3
InChIKeyPRJNIFQMUUHDKE-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-heptyl-4-(4-methylphenyl)benzene;1-(4-hexylcyclohexyl)-4-methylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 161465847
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 20539381) is 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is PRJNIFQMUUHDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-3-5-6-7-8-9-10-12-26-15-19-28(20-16-26)30-23-21-29(22-24-30)27-17-13-25(11-4-2)14-18-27/h15-16,19-25,27H,3-14,17-18H2,1-2H3.
What are the key properties of 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene?
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 404.68 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).