dioxan-3-ol

C4H8O3 — CID 11970579

IUPACdioxan-3-ol
SMILESOC1CCCOO1
InChIInChI=1S/C4H8O3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2
InChIKeyJYMYVPSOAXOLGQ-UHFFFAOYSA-N
MW104.11 g/mol
LogP0.05
Rot. Bonds

About dioxan-3-ol

dioxan-3-ol (PubChem CID 11970579) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is dioxan-3-ol.

Molecular Properties

Compound Namedioxan-3-ol
PubChem CID11970579
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Namedioxan-3-ol
SMILESOC1CCCOO1
InChIInChI=1S/C4H8O3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2
InChIKeyJYMYVPSOAXOLGQ-UHFFFAOYSA-N
XLogP0.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,4-Butanetriol
CID 11815830
Butanediol oxide
CID 15139991
Butane-1,1,4,4-tetrol
CID 5247405
Dioxane-3,3-diol
CID 21799039
Actinium;butane-1,1,4-triol
CID 22090838
1,4-Ditelluran-2-ylmethanediol
CID 22286669
4,4-Dihydroxybutan-1-olate
CID 58318289
Dioxan-3-ol;ethane
CID 88148553
5-Methyldioxan-3-ol
CID 88406086
Butane-1,1,1,4,4-pentol
CID 140072346
1-Ethylperoxybutan-1-ol
CID 158806770
3-Hydroperoxydioxane
CID 172736138

Frequently Asked Questions

What is the IUPAC name of dioxan-3-ol?
The IUPAC name of dioxan-3-ol (CID 11970579) is dioxan-3-ol.
What is the SMILES notation for dioxan-3-ol?
The canonical SMILES for dioxan-3-ol is OC1CCCOO1.
What is the InChIKey of dioxan-3-ol?
The InChIKey is JYMYVPSOAXOLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2.
What are the key properties of dioxan-3-ol?
dioxan-3-ol has a molecular weight of 104.11 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxan-3-ol is sourced from PubChem (CID 11970579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).