trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one

C21H32O2 — CID 54311381

IUPACtrans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
SMILESCCCCC[C@@H]1CC[C@@H](c2ccc(OCCCC)cc2)C(=O)C1
InChIInChI=1S/C21H32O2/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h10-13,17,20H,3-9,14-16H2,1-2H3/t17-,20+/m1/s1
InChIKeySLDGEJOEKXIUPK-XLIONFOSSA-N
MW316.49 g/mol
LogP5.90
Rot. Bonds9

About trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one

trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one (PubChem CID 54311381) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
PubChem CID54311381
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Nametrans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
SMILESCCCCC[C@@H]1CC[C@@H](c2ccc(OCCCC)cc2)C(=O)C1
InChIInChI=1S/C21H32O2/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h10-13,17,20H,3-9,14-16H2,1-2H3/t17-,20+/m1/s1
InChIKeySLDGEJOEKXIUPK-XLIONFOSSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
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-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
CID 70371218
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one (CID 54311381) is trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one is CCCCC[C@@H]1CC[C@@H](c2ccc(OCCCC)cc2)C(=O)C1.
What is the InChIKey of trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one?
The InChIKey is SLDGEJOEKXIUPK-XLIONFOSSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h10-13,17,20H,3-9,14-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one?
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one has a molecular weight of 316.49 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one is sourced from PubChem (CID 54311381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).