2-hexadecan-4-yl-1,4-dioxane

C20H40O2 — CID 175275878

IUPAC2-hexadecan-4-yl-1,4-dioxane
SMILESCCCCCCCCCCCCC(CCC)C1COCCO1
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-15-19(14-4-2)20-18-21-16-17-22-20/h19-20H,3-18H2,1-2H3
InChIKeyHIWGDIFLBNQKHL-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.13
Rot. Bonds14

About 2-hexadecan-4-yl-1,4-dioxane

2-hexadecan-4-yl-1,4-dioxane (PubChem CID 175275878) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-hexadecan-4-yl-1,4-dioxane.

Molecular Properties

Compound Name2-hexadecan-4-yl-1,4-dioxane
PubChem CID175275878
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-hexadecan-4-yl-1,4-dioxane
SMILESCCCCCCCCCCCCC(CCC)C1COCCO1
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-15-19(14-4-2)20-18-21-16-17-22-20/h19-20H,3-18H2,1-2H3
InChIKeyHIWGDIFLBNQKHL-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexadecan-4-yl-1,4-dioxane?
The IUPAC name of 2-hexadecan-4-yl-1,4-dioxane (CID 175275878) is 2-hexadecan-4-yl-1,4-dioxane.
What is the SMILES notation for 2-hexadecan-4-yl-1,4-dioxane?
The canonical SMILES for 2-hexadecan-4-yl-1,4-dioxane is CCCCCCCCCCCCC(CCC)C1COCCO1.
What is the InChIKey of 2-hexadecan-4-yl-1,4-dioxane?
The InChIKey is HIWGDIFLBNQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-15-19(14-4-2)20-18-21-16-17-22-20/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-hexadecan-4-yl-1,4-dioxane?
2-hexadecan-4-yl-1,4-dioxane has a molecular weight of 312.54 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-4-yl-1,4-dioxane is sourced from PubChem (CID 175275878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).