(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane

C18H28O2 — CID 54540490

IUPAC(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
SMILESCCCCCC[C@H]1CO[C@H](c2ccc(CC)cc2)CO1
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-17-13-20-18(14-19-17)16-11-9-15(4-2)10-12-16/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyZCVMGENNJRUNJF-ROUUACIJSA-N
MW276.42 g/mol
LogP4.68
Rot. Bonds7

About (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane

(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane (PubChem CID 54540490) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
PubChem CID54540490
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
SMILESCCCCCC[C@H]1CO[C@H](c2ccc(CC)cc2)CO1
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-17-13-20-18(14-19-17)16-11-9-15(4-2)10-12-16/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyZCVMGENNJRUNJF-ROUUACIJSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.68
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

(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
(2R,5S)-2,5-bis(4-ethylphenyl)-1,4-dioxane
CID 22838647
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-(4-ethylphenyl)oxirane
CID 10374595
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
2-tetradecyloxirane
CID 23741

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane?
The IUPAC name of (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane (CID 54540490) is (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane.
What is the SMILES notation for (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane?
The canonical SMILES for (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane is CCCCCC[C@H]1CO[C@H](c2ccc(CC)cc2)CO1.
What is the InChIKey of (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane?
The InChIKey is ZCVMGENNJRUNJF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-6-7-8-17-13-20-18(14-19-17)16-11-9-15(4-2)10-12-16/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane?
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane has a molecular weight of 276.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane is sourced from PubChem (CID 54540490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).