3-(1,3-dioxan-5-yl)-3-oxopropanoic acid

C7H10O5 — CID 67907400

IUPAC3-(1,3-dioxan-5-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1COCOC1
InChIInChI=1S/C7H10O5/c8-6(1-7(9)10)5-2-11-4-12-3-5/h5H,1-4H2,(H,9,10)
InChIKeyQNMPWETUEWAOOR-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.35
Rot. Bonds3

About 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid

3-(1,3-dioxan-5-yl)-3-oxopropanoic acid (PubChem CID 67907400) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxan-5-yl)-3-oxopropanoic acid
PubChem CID67907400
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3-(1,3-dioxan-5-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1COCOC1
InChIInChI=1S/C7H10O5/c8-6(1-7(9)10)5-2-11-4-12-3-5/h5H,1-4H2,(H,9,10)
InChIKeyQNMPWETUEWAOOR-UHFFFAOYSA-N
XLogP-0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid (CID 67907400) is 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid is O=C(O)CC(=O)C1COCOC1.
What is the InChIKey of 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid?
The InChIKey is QNMPWETUEWAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-6(1-7(9)10)5-2-11-4-12-3-5/h5H,1-4H2,(H,9,10).
What are the key properties of 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid?
3-(1,3-dioxan-5-yl)-3-oxopropanoic acid has a molecular weight of 174.15 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67907400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).