5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane

C18H28O2 — CID 54287850

IUPAC5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane
SMILESCCCCC1COC(c2ccc(CCC)cc2)OC1C
InChIInChI=1S/C18H28O2/c1-4-6-8-17-13-19-18(20-14(17)3)16-11-9-15(7-5-2)10-12-16/h9-12,14,17-18H,4-8,13H2,1-3H3
InChIKeyRVKQAULIVNWQGL-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.88
Rot. Bonds6

About 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane

5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane (PubChem CID 54287850) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane
PubChem CID54287850
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane
SMILESCCCCC1COC(c2ccc(CCC)cc2)OC1C
InChIInChI=1S/C18H28O2/c1-4-6-8-17-13-19-18(20-14(17)3)16-11-9-15(7-5-2)10-12-16/h9-12,14,17-18H,4-8,13H2,1-3H3
InChIKeyRVKQAULIVNWQGL-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
CID 22000879
2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780584
2-(4-hex-5-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780813
2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
CID 67640714
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
CID 25256858
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane?
The IUPAC name of 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane (CID 54287850) is 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane?
The canonical SMILES for 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane is CCCCC1COC(c2ccc(CCC)cc2)OC1C.
What is the InChIKey of 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane?
The InChIKey is RVKQAULIVNWQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-6-8-17-13-19-18(20-14(17)3)16-11-9-15(7-5-2)10-12-16/h9-12,14,17-18H,4-8,13H2,1-3H3.
What are the key properties of 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane?
5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane has a molecular weight of 276.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane is sourced from PubChem (CID 54287850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).