1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene

C31H46O — CID 20539346

IUPAC1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C31H46O/c1-3-5-6-7-8-9-10-11-12-13-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-24-31(25-23-30)32-4-2/h18-27H,3-17H2,1-2H3
InChIKeyWMRKQHJWPJQXHS-UHFFFAOYSA-N
MW434.71 g/mol
LogP9.95
Rot. Bonds14

About 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene

1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene (PubChem CID 20539346) has the molecular formula C31H46O and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
PubChem CID20539346
Molecular FormulaC31H46O
Molecular Weight434.71 g/mol
Exact Mass434.35
IUPAC Name1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C31H46O/c1-3-5-6-7-8-9-10-11-12-13-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-24-31(25-23-30)32-4-2/h18-27H,3-17H2,1-2H3
InChIKeyWMRKQHJWPJQXHS-UHFFFAOYSA-N
XLogP9.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 59.95
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-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene (CID 20539346) is 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene is CCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene?
The InChIKey is WMRKQHJWPJQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O/c1-3-5-6-7-8-9-10-11-12-13-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-24-31(25-23-30)32-4-2/h18-27H,3-17H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene?
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene has a molecular weight of 434.71 g/mol, XLogP of 9.95, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).