trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

C25H32O — CID 70371296

IUPACtrans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3=O)cc2)cc1
InChIInChI=1S/C25H32O/c1-3-5-6-7-20-8-11-21(12-9-20)22-13-15-23(16-14-22)24-17-10-19(4-2)18-25(24)26/h8-9,11-16,19,24H,3-7,10,17-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyOATSLINYAOUQOO-YADARESESA-N
MW348.53 g/mol
LogP6.95
Rot. Bonds7

About trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (PubChem CID 70371296) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
PubChem CID70371296
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Nametrans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3=O)cc2)cc1
InChIInChI=1S/C25H32O/c1-3-5-6-7-20-8-11-21(12-9-20)22-13-15-23(16-14-22)24-17-10-19(4-2)18-25(24)26/h8-9,11-16,19,24H,3-7,10,17-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyOATSLINYAOUQOO-YADARESESA-N
XLogP6.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.95
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

5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
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
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (CID 70371296) is trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is CCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3=O)cc2)cc1.
What is the InChIKey of trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The InChIKey is OATSLINYAOUQOO-YADARESESA-N. The full InChI is InChI=1S/C25H32O/c1-3-5-6-7-20-8-11-21(12-9-20)22-13-15-23(16-14-22)24-17-10-19(4-2)18-25(24)26/h8-9,11-16,19,24H,3-7,10,17-18H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one has a molecular weight of 348.53 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 70371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).