trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one

C28H38O — CID 70371365

IUPACtrans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1
InChIInChI=1S/C28H38O/c1-3-5-6-7-8-10-22-11-14-24(15-12-22)25-16-18-26(19-17-25)27-20-13-23(9-4-2)21-28(27)29/h11-12,14-19,23,27H,3-10,13,20-21H2,1-2H3/t23-,27+/m0/s1
InChIKeyWMZDFYMQPVZVIY-WNCULLNHSA-N
MW390.61 g/mol
LogP8.12
Rot. Bonds10

About trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one

trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one (PubChem CID 70371365) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
PubChem CID70371365
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Nametrans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1
InChIInChI=1S/C28H38O/c1-3-5-6-7-8-10-22-11-14-24(15-12-22)25-16-18-26(19-17-25)27-20-13-23(9-4-2)21-28(27)29/h11-12,14-19,23,27H,3-10,13,20-21H2,1-2H3/t23-,27+/m0/s1
InChIKeyWMZDFYMQPVZVIY-WNCULLNHSA-N
XLogP8.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.12
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

2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
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
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one (CID 70371365) is trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one is CCCCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1.
What is the InChIKey of trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one?
The InChIKey is WMZDFYMQPVZVIY-WNCULLNHSA-N. The full InChI is InChI=1S/C28H38O/c1-3-5-6-7-8-10-22-11-14-24(15-12-22)25-16-18-26(19-17-25)27-20-13-23(9-4-2)21-28(27)29/h11-12,14-19,23,27H,3-10,13,20-21H2,1-2H3/t23-,27+/m0/s1.
What are the key properties of trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one?
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one has a molecular weight of 390.61 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one is sourced from PubChem (CID 70371365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).