5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane

C18H28O3 — CID 12924949

IUPAC5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OCCC)cc2)OC1
InChIInChI=1S/C18H28O3/c1-3-5-6-7-15-13-20-18(21-14-15)16-8-10-17(11-9-16)19-12-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyRMLRDAQRIJHONL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.72
Rot. Bonds8

About 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane

5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane (PubChem CID 12924949) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
PubChem CID12924949
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OCCC)cc2)OC1
InChIInChI=1S/C18H28O3/c1-3-5-6-7-15-13-20-18(21-14-15)16-8-10-17(11-9-16)19-12-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyRMLRDAQRIJHONL-UHFFFAOYSA-N
XLogP4.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.72
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-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942
2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane?
The IUPAC name of 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane (CID 12924949) is 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane is CCCCCC1COC(c2ccc(OCCC)cc2)OC1.
What is the InChIKey of 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane?
The InChIKey is RMLRDAQRIJHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-6-7-15-13-20-18(21-14-15)16-8-10-17(11-9-16)19-12-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3.
What are the key properties of 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane?
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane has a molecular weight of 292.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane is sourced from PubChem (CID 12924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).