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

C17H26O3 — CID 56985912

IUPAC2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
SMILESCCCCC1COC(c2ccc(OCCC)cc2)CO1
InChIInChI=1S/C17H26O3/c1-3-5-6-16-12-20-17(13-19-16)14-7-9-15(10-8-14)18-11-4-2/h7-10,16-17H,3-6,11-13H2,1-2H3
InChIKeyFLSKPIZKZPFEFK-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.12
Rot. Bonds7

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

2-butyl-5-(4-propoxyphenyl)-1,4-dioxane (PubChem CID 56985912) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane.

Molecular Properties

Compound Name2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
PubChem CID56985912
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
SMILESCCCCC1COC(c2ccc(OCCC)cc2)CO1
InChIInChI=1S/C17H26O3/c1-3-5-6-16-12-20-17(13-19-16)14-7-9-15(10-8-14)18-11-4-2/h7-10,16-17H,3-6,11-13H2,1-2H3
InChIKeyFLSKPIZKZPFEFK-UHFFFAOYSA-N
XLogP4.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
2-[2-(4-pentoxyphenyl)ethyl]oxirane
CID 83932604
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane?
The IUPAC name of 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane (CID 56985912) is 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane.
What is the SMILES notation for 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane?
The canonical SMILES for 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane is CCCCC1COC(c2ccc(OCCC)cc2)CO1.
What is the InChIKey of 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane?
The InChIKey is FLSKPIZKZPFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-16-12-20-17(13-19-16)14-7-9-15(10-8-14)18-11-4-2/h7-10,16-17H,3-6,11-13H2,1-2H3.
What are the key properties of 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane?
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane has a molecular weight of 278.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-propoxyphenyl)-1,4-dioxane is sourced from PubChem (CID 56985912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).