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

C27H36O2 — CID 70371331

IUPACtrans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O2/c1-3-5-6-7-19-29-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-9-21(8-4-2)20-27(26)28/h10-17,21,26H,3-9,18-20H2,1-2H3/t21-,26+/m0/s1
InChIKeyVQAOLRWOQOXHNU-HFZDXXHNSA-N
MW392.58 g/mol
LogP7.57
Rot. Bonds10

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

trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one (PubChem CID 70371331) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
PubChem CID70371331
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Nametrans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O2/c1-3-5-6-7-19-29-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-9-21(8-4-2)20-27(26)28/h10-17,21,26H,3-9,18-20H2,1-2H3/t21-,26+/m0/s1
InChIKeyVQAOLRWOQOXHNU-HFZDXXHNSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.57
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-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
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
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one (CID 70371331) is trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one is CCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3=O)cc2)cc1.
What is the InChIKey of trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one?
The InChIKey is VQAOLRWOQOXHNU-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-5-6-7-19-29-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-9-21(8-4-2)20-27(26)28/h10-17,21,26H,3-9,18-20H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one?
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one has a molecular weight of 392.58 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one is sourced from PubChem (CID 70371331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).