5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one

C26H34O2 — CID 23041220

IUPAC5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-6-7-18-28-24-15-13-22(14-16-24)21-9-11-23(12-10-21)25-17-8-20(4-2)19-26(25)27/h9-16,20,25H,3-8,17-19H2,1-2H3
InChIKeyYYAYVTCOWHTFJO-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.18
Rot. Bonds9

About 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one

5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one (PubChem CID 23041220) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
PubChem CID23041220
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-6-7-18-28-24-15-13-22(14-16-24)21-9-11-23(12-10-21)25-17-8-20(4-2)19-26(25)27/h9-16,20,25H,3-8,17-19H2,1-2H3
InChIKeyYYAYVTCOWHTFJO-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one (CID 23041220) is 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one is CCCCCCOc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1.
What is the InChIKey of 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one?
The InChIKey is YYAYVTCOWHTFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-6-7-18-28-24-15-13-22(14-16-24)21-9-11-23(12-10-21)25-17-8-20(4-2)19-26(25)27/h9-16,20,25H,3-8,17-19H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one?
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one has a molecular weight of 378.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).