5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one

C28H38O2 — CID 23041333

IUPAC5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-20-30-26-17-15-24(16-18-26)23-11-13-25(14-12-23)27-19-10-22(2)21-28(27)29/h11-18,22,27H,3-10,19-21H2,1-2H3
InChIKeyLDUYWOYHULDQOK-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.96
Rot. Bonds11

About 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one

5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one (PubChem CID 23041333) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
PubChem CID23041333
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-20-30-26-17-15-24(16-18-26)23-11-13-25(14-12-23)27-19-10-22(2)21-28(27)29/h11-18,22,27H,3-10,19-21H2,1-2H3
InChIKeyLDUYWOYHULDQOK-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.96
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

2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
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
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
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
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one (CID 23041333) is 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one is CCCCCCCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1.
What is the InChIKey of 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one?
The InChIKey is LDUYWOYHULDQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-20-30-26-17-15-24(16-18-26)23-11-13-25(14-12-23)27-19-10-22(2)21-28(27)29/h11-18,22,27H,3-10,19-21H2,1-2H3.
What are the key properties of 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one?
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one has a molecular weight of 406.61 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23041333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).