1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene

C32H48O — CID 20539136

IUPAC1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1
InChIInChI=1S/C32H48O/c1-3-5-7-9-10-12-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28-16-14-27(15-17-28)13-11-8-6-4-2/h18-25,27-28H,3-17,26H2,1-2H3
InChIKeyBQYYGBICPZJUGC-UHFFFAOYSA-N
MW448.74 g/mol
LogP10.34
Rot. Bonds15

About 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene

1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene (PubChem CID 20539136) has the molecular formula C32H48O and a molecular weight of 448.74 g/mol. Its IUPAC name is 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
PubChem CID20539136
Molecular FormulaC32H48O
Molecular Weight448.74 g/mol
Exact Mass448.37
IUPAC Name1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1
InChIInChI=1S/C32H48O/c1-3-5-7-9-10-12-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28-16-14-27(15-17-28)13-11-8-6-4-2/h18-25,27-28H,3-17,26H2,1-2H3
InChIKeyBQYYGBICPZJUGC-UHFFFAOYSA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 510.34
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

1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene (CID 20539136) is 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene?
The InChIKey is BQYYGBICPZJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O/c1-3-5-7-9-10-12-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28-16-14-27(15-17-28)13-11-8-6-4-2/h18-25,27-28H,3-17,26H2,1-2H3.
What are the key properties of 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene?
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene has a molecular weight of 448.74 g/mol, XLogP of 10.34, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 20539136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).