3-(2-oxopropyl)oxolane-2,4-dione

C7H8O4 — CID 54005196

IUPAC3-(2-oxopropyl)oxolane-2,4-dione
SMILESCC(=O)CC1C(=O)COC1=O
InChIInChI=1S/C7H8O4/c1-4(8)2-5-6(9)3-11-7(5)10/h5H,2-3H2,1H3
InChIKeyKOJASUANGKBTLZ-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.29
Rot. Bonds2

About 3-(2-oxopropyl)oxolane-2,4-dione

3-(2-oxopropyl)oxolane-2,4-dione (PubChem CID 54005196) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-(2-oxopropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(2-oxopropyl)oxolane-2,4-dione
PubChem CID54005196
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-(2-oxopropyl)oxolane-2,4-dione
SMILESCC(=O)CC1C(=O)COC1=O
InChIInChI=1S/C7H8O4/c1-4(8)2-5-6(9)3-11-7(5)10/h5H,2-3H2,1H3
InChIKeyKOJASUANGKBTLZ-UHFFFAOYSA-N
XLogP-0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
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-(2-oxopropyl)oxolane-2,4-dione?
The IUPAC name of 3-(2-oxopropyl)oxolane-2,4-dione (CID 54005196) is 3-(2-oxopropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(2-oxopropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(2-oxopropyl)oxolane-2,4-dione is CC(=O)CC1C(=O)COC1=O.
What is the InChIKey of 3-(2-oxopropyl)oxolane-2,4-dione?
The InChIKey is KOJASUANGKBTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4(8)2-5-6(9)3-11-7(5)10/h5H,2-3H2,1H3.
What are the key properties of 3-(2-oxopropyl)oxolane-2,4-dione?
3-(2-oxopropyl)oxolane-2,4-dione has a molecular weight of 156.14 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)oxolane-2,4-dione is sourced from PubChem (CID 54005196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).