butane-1,4-diol;1,3,5-trioxane

C7H16O5 — CID 67848634

IUPACbutane-1,4-diol;1,3,5-trioxane
SMILESC1OCOCO1.OCCCCO
InChIInChI=1S/C4H10O2.C3H6O3/c5-3-1-2-4-6;1-4-2-6-3-5-1/h5-6H,1-4H2;1-3H2
InChIKeyREXBYAQQIMMLHJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP-0.33
Rot. Bonds3

About butane-1,4-diol;1,3,5-trioxane

butane-1,4-diol;1,3,5-trioxane (PubChem CID 67848634) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is butane-1,4-diol;1,3,5-trioxane.

Molecular Properties

Compound Namebutane-1,4-diol;1,3,5-trioxane
PubChem CID67848634
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Namebutane-1,4-diol;1,3,5-trioxane
SMILESC1OCOCO1.OCCCCO
InChIInChI=1S/C4H10O2.C3H6O3/c5-3-1-2-4-6;1-4-2-6-3-5-1/h5-6H,1-4H2;1-3H2
InChIKeyREXBYAQQIMMLHJ-UHFFFAOYSA-N
XLogP-0.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane-1,4-diol;1,3,5-trioxane 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 butane-1,4-diol;1,3,5-trioxane?
The IUPAC name of butane-1,4-diol;1,3,5-trioxane (CID 67848634) is butane-1,4-diol;1,3,5-trioxane.
What is the SMILES notation for butane-1,4-diol;1,3,5-trioxane?
The canonical SMILES for butane-1,4-diol;1,3,5-trioxane is C1OCOCO1.OCCCCO.
What is the InChIKey of butane-1,4-diol;1,3,5-trioxane?
The InChIKey is REXBYAQQIMMLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H6O3/c5-3-1-2-4-6;1-4-2-6-3-5-1/h5-6H,1-4H2;1-3H2.
What are the key properties of butane-1,4-diol;1,3,5-trioxane?
butane-1,4-diol;1,3,5-trioxane has a molecular weight of 180.20 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1,3,5-trioxane is sourced from PubChem (CID 67848634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).