1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene

C38H60 — CID 20539025

IUPAC1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H60/c1-3-5-7-9-11-12-13-14-16-18-20-34-23-27-36(28-24-34)38-31-29-37(30-32-38)35-25-21-33(22-26-35)19-17-15-10-8-6-4-2/h23-24,27-33,35H,3-22,25-26H2,1-2H3
InChIKeyZRPVIJPYKBLPQC-UHFFFAOYSA-N
MW516.90 g/mol
LogP12.84
Rot. Bonds20

About 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene

1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene (PubChem CID 20539025) has the molecular formula C38H60 and a molecular weight of 516.90 g/mol. Its IUPAC name is 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
PubChem CID20539025
Molecular FormulaC38H60
Molecular Weight516.90 g/mol
Exact Mass516.47
IUPAC Name1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H60/c1-3-5-7-9-11-12-13-14-16-18-20-34-23-27-36(28-24-34)38-31-29-37(30-32-38)35-25-21-33(22-26-35)19-17-15-10-8-6-4-2/h23-24,27-33,35H,3-22,25-26H2,1-2H3
InChIKeyZRPVIJPYKBLPQC-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 512.84
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-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
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-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene (CID 20539025) is 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene is CCCCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The InChIKey is ZRPVIJPYKBLPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60/c1-3-5-7-9-11-12-13-14-16-18-20-34-23-27-36(28-24-34)38-31-29-37(30-32-38)35-25-21-33(22-26-35)19-17-15-10-8-6-4-2/h23-24,27-33,35H,3-22,25-26H2,1-2H3.
What are the key properties of 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene?
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene has a molecular weight of 516.90 g/mol, XLogP of 12.84, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).