trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one

C23H36O3 — CID 143261517

IUPACtrans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one
SMILESCCCCCC[C@H]1C(=O)CCC[C@@H]1COc1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C23H36O3/c1-4-5-6-7-10-21-18(9-8-11-22(21)25)16-26-20-14-12-19(13-15-20)23(2,3)17-24/h12-15,18,21,24H,4-11,16-17H2,1-3H3/t18-,21-/m1/s1
InChIKeyNBAYXXRIMRCMOY-WIYYLYMNSA-N
MW360.54 g/mol
LogP5.29
Rot. Bonds10

About trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one

trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one (PubChem CID 143261517) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one
PubChem CID143261517
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nametrans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one
SMILESCCCCCC[C@H]1C(=O)CCC[C@@H]1COc1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C23H36O3/c1-4-5-6-7-10-21-18(9-8-11-22(21)25)16-26-20-14-12-19(13-15-20)23(2,3)17-24/h12-15,18,21,24H,4-11,16-17H2,1-3H3/t18-,21-/m1/s1
InChIKeyNBAYXXRIMRCMOY-WIYYLYMNSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one with MolForge

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Related Compounds

3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
CID 19855341
3-(bromomethyl)-2-butylcyclohexan-1-one
CID 10911853
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
4-decoxy-N-[(1R)-2-oxocyclopentyl]benzamide
CID 58413561
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
acetic acid;2-(4-ethoxyphenyl)-2-methylpropan-1-ol
CID 175113858

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one (CID 143261517) is trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one is CCCCCC[C@H]1C(=O)CCC[C@@H]1COc1ccc(C(C)(C)CO)cc1.
What is the InChIKey of trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one?
The InChIKey is NBAYXXRIMRCMOY-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H36O3/c1-4-5-6-7-10-21-18(9-8-11-22(21)25)16-26-20-14-12-19(13-15-20)23(2,3)17-24/h12-15,18,21,24H,4-11,16-17H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one?
trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one is sourced from PubChem (CID 143261517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).