2,5-dibutoxy-1,4-dioxane

C12H24O4 — CID 3090645

IUPAC2,5-dibutoxy-1,4-dioxane
SMILESCCCCOC1COC(OCCCC)CO1
InChIInChI=1S/C12H24O4/c1-3-5-7-13-11-9-16-12(10-15-11)14-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPPRPWYOHXJHJRT-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.32
Rot. Bonds8

About 2,5-dibutoxy-1,4-dioxane

2,5-dibutoxy-1,4-dioxane (PubChem CID 3090645) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2,5-dibutoxy-1,4-dioxane.

Molecular Properties

Compound Name2,5-dibutoxy-1,4-dioxane
PubChem CID3090645
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2,5-dibutoxy-1,4-dioxane
SMILESCCCCOC1COC(OCCCC)CO1
InChIInChI=1S/C12H24O4/c1-3-5-7-13-11-9-16-12(10-15-11)14-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPPRPWYOHXJHJRT-UHFFFAOYSA-N
XLogP2.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dibutoxy-1,4-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 2,5-dibutoxy-1,4-dioxane?
The IUPAC name of 2,5-dibutoxy-1,4-dioxane (CID 3090645) is 2,5-dibutoxy-1,4-dioxane.
What is the SMILES notation for 2,5-dibutoxy-1,4-dioxane?
The canonical SMILES for 2,5-dibutoxy-1,4-dioxane is CCCCOC1COC(OCCCC)CO1.
What is the InChIKey of 2,5-dibutoxy-1,4-dioxane?
The InChIKey is PPRPWYOHXJHJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-3-5-7-13-11-9-16-12(10-15-11)14-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2,5-dibutoxy-1,4-dioxane?
2,5-dibutoxy-1,4-dioxane has a molecular weight of 232.32 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-1,4-dioxane is sourced from PubChem (CID 3090645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).