4-hexadecyl-1,3-dioxane

C20H40O2 — CID 154382426

IUPAC4-hexadecyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCC1CCOCO1
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-22-20/h20H,2-19H2,1H3
InChIKeyQOVUJRXEFFXCLD-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.62
Rot. Bonds15

About 4-hexadecyl-1,3-dioxane

4-hexadecyl-1,3-dioxane (PubChem CID 154382426) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 4-hexadecyl-1,3-dioxane.

Molecular Properties

Compound Name4-hexadecyl-1,3-dioxane
PubChem CID154382426
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name4-hexadecyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCC1CCOCO1
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-22-20/h20H,2-19H2,1H3
InChIKeyQOVUJRXEFFXCLD-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hexadecyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octadecyloxetane
CID 168986267
2-tetradecyloxolane
CID 10683364
ethanol;2-pentadecyloxetane
CID 68938646
2-hexadecyloxirane;oxirane
CID 175319175
2-hexyloxolane;oxolane
CID 173130151
(2R)-2-octadecyloxirane
CID 98043533
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-1,3-dioxane?
The IUPAC name of 4-hexadecyl-1,3-dioxane (CID 154382426) is 4-hexadecyl-1,3-dioxane.
What is the SMILES notation for 4-hexadecyl-1,3-dioxane?
The canonical SMILES for 4-hexadecyl-1,3-dioxane is CCCCCCCCCCCCCCCCC1CCOCO1.
What is the InChIKey of 4-hexadecyl-1,3-dioxane?
The InChIKey is QOVUJRXEFFXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-22-20/h20H,2-19H2,1H3.
What are the key properties of 4-hexadecyl-1,3-dioxane?
4-hexadecyl-1,3-dioxane has a molecular weight of 312.54 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-1,3-dioxane is sourced from PubChem (CID 154382426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).