1-(dioxan-3-yl)ethanol

C6H12O3 — CID 24972418

IUPAC1-(dioxan-3-yl)ethanol
SMILESCC(O)C1CCCOO1
InChIInChI=1S/C6H12O3/c1-5(7)6-3-2-4-8-9-6/h5-7H,2-4H2,1H3
InChIKeyNRVPRNCUMKSTJC-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.48
Rot. Bonds1

About 1-(dioxan-3-yl)ethanol

1-(dioxan-3-yl)ethanol (PubChem CID 24972418) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-(dioxan-3-yl)ethanol.

Molecular Properties

Compound Name1-(dioxan-3-yl)ethanol
PubChem CID24972418
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-(dioxan-3-yl)ethanol
SMILESCC(O)C1CCCOO1
InChIInChI=1S/C6H12O3/c1-5(7)6-3-2-4-8-9-6/h5-7H,2-4H2,1H3
InChIKeyNRVPRNCUMKSTJC-UHFFFAOYSA-N
XLogP0.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dioxan-3-yl)ethanol?
The IUPAC name of 1-(dioxan-3-yl)ethanol (CID 24972418) is 1-(dioxan-3-yl)ethanol.
What is the SMILES notation for 1-(dioxan-3-yl)ethanol?
The canonical SMILES for 1-(dioxan-3-yl)ethanol is CC(O)C1CCCOO1.
What is the InChIKey of 1-(dioxan-3-yl)ethanol?
The InChIKey is NRVPRNCUMKSTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(7)6-3-2-4-8-9-6/h5-7H,2-4H2,1H3.
What are the key properties of 1-(dioxan-3-yl)ethanol?
1-(dioxan-3-yl)ethanol has a molecular weight of 132.16 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioxan-3-yl)ethanol is sourced from PubChem (CID 24972418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).