5,5-dioctyl-1,3-dioxane

C20H40O2 — CID 171643275

IUPAC5,5-dioctyl-1,3-dioxane
SMILESCCCCCCCCC1(CCCCCCCC)COCOC1
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-20(17-21-19-22-18-20)16-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyBPVUGAIVNIQYDY-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.48
Rot. Bonds14

About 5,5-dioctyl-1,3-dioxane

5,5-dioctyl-1,3-dioxane (PubChem CID 171643275) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 5,5-dioctyl-1,3-dioxane.

Molecular Properties

Compound Name5,5-dioctyl-1,3-dioxane
PubChem CID171643275
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name5,5-dioctyl-1,3-dioxane
SMILESCCCCCCCCC1(CCCCCCCC)COCOC1
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-20(17-21-19-22-18-20)16-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyBPVUGAIVNIQYDY-UHFFFAOYSA-N
XLogP6.48
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 ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5-dioctyl-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

Frequently Asked Questions

What is the IUPAC name of 5,5-dioctyl-1,3-dioxane?
The IUPAC name of 5,5-dioctyl-1,3-dioxane (CID 171643275) is 5,5-dioctyl-1,3-dioxane.
What is the SMILES notation for 5,5-dioctyl-1,3-dioxane?
The canonical SMILES for 5,5-dioctyl-1,3-dioxane is CCCCCCCCC1(CCCCCCCC)COCOC1.
What is the InChIKey of 5,5-dioctyl-1,3-dioxane?
The InChIKey is BPVUGAIVNIQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-20(17-21-19-22-18-20)16-14-12-10-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of 5,5-dioctyl-1,3-dioxane?
5,5-dioctyl-1,3-dioxane has a molecular weight of 312.54 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioctyl-1,3-dioxane is sourced from PubChem (CID 171643275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).