2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one

C26H34O — CID 23041434

IUPAC2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3=O)cc2)cc1
InChIInChI=1S/C26H34O/c1-3-5-6-8-20-9-12-22(13-10-20)23-14-16-24(17-15-23)25-18-11-21(7-4-2)19-26(25)27/h9-10,12-17,21,25H,3-8,11,18-19H2,1-2H3
InChIKeyHJKLGNMWJXRRNZ-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.34
Rot. Bonds8

About 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one

2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one (PubChem CID 23041434) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
PubChem CID23041434
Molecular FormulaC26H34O
Molecular Weight362.56 g/mol
Exact Mass362.26
IUPAC Name2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3=O)cc2)cc1
InChIInChI=1S/C26H34O/c1-3-5-6-8-20-9-12-22(13-10-20)23-14-16-24(17-15-23)25-18-11-21(7-4-2)19-26(25)27/h9-10,12-17,21,25H,3-8,11,18-19H2,1-2H3
InChIKeyHJKLGNMWJXRRNZ-UHFFFAOYSA-N
XLogP7.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.34
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

trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one?
The IUPAC name of 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one (CID 23041434) is 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one.
What is the SMILES notation for 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one?
The canonical SMILES for 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one is CCCCCc1ccc(-c2ccc(C3CCC(CCC)CC3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one?
The InChIKey is HJKLGNMWJXRRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O/c1-3-5-6-8-20-9-12-22(13-10-20)23-14-16-24(17-15-23)25-18-11-21(7-4-2)19-26(25)27/h9-10,12-17,21,25H,3-8,11,18-19H2,1-2H3.
What are the key properties of 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one?
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one has a molecular weight of 362.56 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one is sourced from PubChem (CID 23041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).