1,3-dioxan-4-one

C4H6O3 — CID 10129907

IUPAC1,3-dioxan-4-one
SMILESO=C1CCOCO1
InChIInChI=1S/C4H6O3/c5-4-1-2-6-3-7-4/h1-3H2
InChIKeyNENKKJDNYSKDBT-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.09
Rot. Bonds

About 1,3-dioxan-4-one

1,3-dioxan-4-one (PubChem CID 10129907) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 1,3-dioxan-4-one.

Molecular Properties

Compound Name1,3-dioxan-4-one
PubChem CID10129907
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name1,3-dioxan-4-one
SMILESO=C1CCOCO1
InChIInChI=1S/C4H6O3/c5-4-1-2-6-3-7-4/h1-3H2
InChIKeyNENKKJDNYSKDBT-UHFFFAOYSA-N
XLogP-0.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-4-one?
The IUPAC name of 1,3-dioxan-4-one (CID 10129907) is 1,3-dioxan-4-one.
What is the SMILES notation for 1,3-dioxan-4-one?
The canonical SMILES for 1,3-dioxan-4-one is O=C1CCOCO1.
What is the InChIKey of 1,3-dioxan-4-one?
The InChIKey is NENKKJDNYSKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c5-4-1-2-6-3-7-4/h1-3H2.
What are the key properties of 1,3-dioxan-4-one?
1,3-dioxan-4-one has a molecular weight of 102.09 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-4-one is sourced from PubChem (CID 10129907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).