2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane

C20H32O3 — CID 57028242

IUPAC2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
SMILESCCCCCCOc1ccc(C2COC(CCCC)CO2)cc1
InChIInChI=1S/C20H32O3/c1-3-5-7-8-14-21-18-12-10-17(11-13-18)20-16-22-19(15-23-20)9-6-4-2/h10-13,19-20H,3-9,14-16H2,1-2H3
InChIKeyAAMFQPJDUOKSDU-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.29
Rot. Bonds10

About 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane

2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane (PubChem CID 57028242) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane.

Molecular Properties

Compound Name2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
PubChem CID57028242
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
SMILESCCCCCCOc1ccc(C2COC(CCCC)CO2)cc1
InChIInChI=1S/C20H32O3/c1-3-5-7-8-14-21-18-12-10-17(11-13-18)20-16-22-19(15-23-20)9-6-4-2/h10-13,19-20H,3-9,14-16H2,1-2H3
InChIKeyAAMFQPJDUOKSDU-UHFFFAOYSA-N
XLogP5.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
2-[2-(4-pentoxyphenyl)ethyl]oxirane
CID 83932604
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(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
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
CID 139860383

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane?
The IUPAC name of 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane (CID 57028242) is 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane.
What is the SMILES notation for 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane?
The canonical SMILES for 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane is CCCCCCOc1ccc(C2COC(CCCC)CO2)cc1.
What is the InChIKey of 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane?
The InChIKey is AAMFQPJDUOKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-7-8-14-21-18-12-10-17(11-13-18)20-16-22-19(15-23-20)9-6-4-2/h10-13,19-20H,3-9,14-16H2,1-2H3.
What are the key properties of 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane?
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane has a molecular weight of 320.47 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane is sourced from PubChem (CID 57028242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).