(3-oxocyclopenten-1-yl) 2-oxopropanoate

C8H8O4 — CID 157326301

IUPAC(3-oxocyclopenten-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=CC(=O)CC1
InChIInChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h4H,2-3H2,1H3
InChIKeyROAREDMKLGIZBI-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.37
Rot. Bonds2

About (3-oxocyclopenten-1-yl) 2-oxopropanoate

(3-oxocyclopenten-1-yl) 2-oxopropanoate (PubChem CID 157326301) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3-oxocyclopenten-1-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-oxocyclopenten-1-yl) 2-oxopropanoate
PubChem CID157326301
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(3-oxocyclopenten-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=CC(=O)CC1
InChIInChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h4H,2-3H2,1H3
InChIKeyROAREDMKLGIZBI-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclopenten-1-yl) 2-oxopropanoate?
The IUPAC name of (3-oxocyclopenten-1-yl) 2-oxopropanoate (CID 157326301) is (3-oxocyclopenten-1-yl) 2-oxopropanoate.
What is the SMILES notation for (3-oxocyclopenten-1-yl) 2-oxopropanoate?
The canonical SMILES for (3-oxocyclopenten-1-yl) 2-oxopropanoate is CC(=O)C(=O)OC1=CC(=O)CC1.
What is the InChIKey of (3-oxocyclopenten-1-yl) 2-oxopropanoate?
The InChIKey is ROAREDMKLGIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h4H,2-3H2,1H3.
What are the key properties of (3-oxocyclopenten-1-yl) 2-oxopropanoate?
(3-oxocyclopenten-1-yl) 2-oxopropanoate has a molecular weight of 168.15 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclopenten-1-yl) 2-oxopropanoate is sourced from PubChem (CID 157326301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).