2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane

C18H28O3 — CID 57282111

IUPAC2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
SMILESCCCCCC1COC(CCc2ccc(OC)cc2)CO1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-17-13-21-18(14-20-17)12-9-15-7-10-16(19-2)11-8-15/h7-8,10-11,17-18H,3-6,9,12-14H2,1-2H3
InChIKeyDCXBXURNICZFIU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane

2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane (PubChem CID 57282111) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
PubChem CID57282111
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
SMILESCCCCCC1COC(CCc2ccc(OC)cc2)CO1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-17-13-21-18(14-20-17)12-9-15-7-10-16(19-2)11-8-15/h7-8,10-11,17-18H,3-6,9,12-14H2,1-2H3
InChIKeyDCXBXURNICZFIU-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane (CID 57282111) is 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane is CCCCCC1COC(CCc2ccc(OC)cc2)CO1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane?
The InChIKey is DCXBXURNICZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-17-13-21-18(14-20-17)12-9-15-7-10-16(19-2)11-8-15/h7-8,10-11,17-18H,3-6,9,12-14H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane?
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane has a molecular weight of 292.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane is sourced from PubChem (CID 57282111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).