5-butyl-2-(4-propoxyphenyl)oxane

C18H28O2 — CID 21247833

IUPAC5-butyl-2-(4-propoxyphenyl)oxane
SMILESCCCCC1CCC(c2ccc(OCCC)cc2)OC1
InChIInChI=1S/C18H28O2/c1-3-5-6-15-7-12-18(20-14-15)16-8-10-17(11-9-16)19-13-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyALLQXHRGIQELNW-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds7

About 5-butyl-2-(4-propoxyphenyl)oxane

5-butyl-2-(4-propoxyphenyl)oxane (PubChem CID 21247833) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-butyl-2-(4-propoxyphenyl)oxane.

Molecular Properties

Compound Name5-butyl-2-(4-propoxyphenyl)oxane
PubChem CID21247833
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-butyl-2-(4-propoxyphenyl)oxane
SMILESCCCCC1CCC(c2ccc(OCCC)cc2)OC1
InChIInChI=1S/C18H28O2/c1-3-5-6-15-7-12-18(20-14-15)16-8-10-17(11-9-16)19-13-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyALLQXHRGIQELNW-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
CID 145217211
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-propoxyphenyl)oxane?
The IUPAC name of 5-butyl-2-(4-propoxyphenyl)oxane (CID 21247833) is 5-butyl-2-(4-propoxyphenyl)oxane.
What is the SMILES notation for 5-butyl-2-(4-propoxyphenyl)oxane?
The canonical SMILES for 5-butyl-2-(4-propoxyphenyl)oxane is CCCCC1CCC(c2ccc(OCCC)cc2)OC1.
What is the InChIKey of 5-butyl-2-(4-propoxyphenyl)oxane?
The InChIKey is ALLQXHRGIQELNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-6-15-7-12-18(20-14-15)16-8-10-17(11-9-16)19-13-4-2/h8-11,15,18H,3-7,12-14H2,1-2H3.
What are the key properties of 5-butyl-2-(4-propoxyphenyl)oxane?
5-butyl-2-(4-propoxyphenyl)oxane has a molecular weight of 276.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-propoxyphenyl)oxane is sourced from PubChem (CID 21247833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).