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

C34H52O — CID 20538876

IUPAC1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C34H52O/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-34(27-25-33)35-28-14-12-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3
InChIKeyKOPGFKUPCZBFIH-UHFFFAOYSA-N
MW476.79 g/mol
LogP11.12
Rot. Bonds17

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

1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene (PubChem CID 20538876) has the molecular formula C34H52O and a molecular weight of 476.79 g/mol. Its IUPAC name is 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
PubChem CID20538876
Molecular FormulaC34H52O
Molecular Weight476.79 g/mol
Exact Mass476.40
IUPAC Name1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C34H52O/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-34(27-25-33)35-28-14-12-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3
InChIKeyKOPGFKUPCZBFIH-UHFFFAOYSA-N
XLogP11.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 511.12
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-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
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-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene (CID 20538876) is 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The InChIKey is KOPGFKUPCZBFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-34(27-25-33)35-28-14-12-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3.
What are the key properties of 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene has a molecular weight of 476.79 g/mol, XLogP of 11.12, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20538876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).