(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate

C8H8O4 — CID 130032118

IUPAC(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1C=CC(=O)C1
InChIInChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h2-3,7H,4H2,1H3
InChIKeyVANNXIHJFHGOGU-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.02
Rot. Bonds2

About (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate

(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate (PubChem CID 130032118) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate
PubChem CID130032118
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1C=CC(=O)C1
InChIInChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h2-3,7H,4H2,1H3
InChIKeyVANNXIHJFHGOGU-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((r)-5-Oxo-2,5-dihydro-furan-2-yl)-acetic acid methyl ester
CID 13848058
[(2S)-5-oxo-2H-pyran-2-yl]methyl butanoate
CID 145962393
4-Oxocyclopent-2-en-1-yl acetate
CID 343117
(4R)-4-(Acetyloxy)-2-cyclopenten-1-one
CID 9877391
mollisolactone A
CID 54421891
2,5-Dihydro-2-methyl-5-oxo-2-furanacetic acid
CID 155376
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
ethyl 2-[(2R)-5-oxo-2H-furan-2-yl]acetate
CID 134593230
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
4-Propan-2-yloxycyclopent-2-en-1-one
CID 15143065
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
[(1R)-3-methyl-4-oxocyclopent-2-en-1-yl] acetate
CID 71747395

Frequently Asked Questions

What is the IUPAC name of (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate?
The IUPAC name of (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate (CID 130032118) is (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate.
What is the SMILES notation for (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate?
The canonical SMILES for (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate is CC(=O)C(=O)OC1C=CC(=O)C1.
What is the InChIKey of (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate?
The InChIKey is VANNXIHJFHGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(9)8(11)12-7-3-2-6(10)4-7/h2-3,7H,4H2,1H3.
What are the key properties of (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate?
(4-oxocyclopent-2-en-1-yl) 2-oxopropanoate has a molecular weight of 168.15 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclopent-2-en-1-yl) 2-oxopropanoate is sourced from PubChem (CID 130032118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).