2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane

C21H34O3 — CID 12924962

IUPAC2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-18-16-23-21(24-17-18)19-11-13-20(14-12-19)22-15-6-4-2/h11-14,18,21H,3-10,15-17H2,1-2H3
InChIKeyXLBQAGYADFWPEN-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.89
Rot. Bonds11

About 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane

2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane (PubChem CID 12924962) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
PubChem CID12924962
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-18-16-23-21(24-17-18)19-11-13-20(14-12-19)22-15-6-4-2/h11-14,18,21H,3-10,15-17H2,1-2H3
InChIKeyXLBQAGYADFWPEN-UHFFFAOYSA-N
XLogP5.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.89
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-(4-butoxyphenyl)-5-heptyl-1,3-dioxane?
The IUPAC name of 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane (CID 12924962) is 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane is CCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane?
The InChIKey is XLBQAGYADFWPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-10-18-16-23-21(24-17-18)19-11-13-20(14-12-19)22-15-6-4-2/h11-14,18,21H,3-10,15-17H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane?
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane has a molecular weight of 334.50 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane is sourced from PubChem (CID 12924962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).