[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate

C8H8O4 — CID 22812774

IUPAC[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)C=C1C=O
InChIInChI=1S/C8H8O4/c1-5(10)12-8-3-7(11)2-6(8)4-9/h2,4,8H,3H2,1H3/t8-/m0/s1
InChIKeyHFPGNVUMHGWUIV-QMMMGPOBSA-N
MW168.15 g/mol
LogP0.02
Rot. Bonds2

About [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate

[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 22812774) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID22812774
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)C=C1C=O
InChIInChI=1S/C8H8O4/c1-5(10)12-8-3-7(11)2-6(8)4-9/h2,4,8H,3H2,1H3/t8-/m0/s1
InChIKeyHFPGNVUMHGWUIV-QMMMGPOBSA-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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate (CID 22812774) is [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate is CC(=O)O[C@H]1CC(=O)C=C1C=O.
What is the InChIKey of [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is HFPGNVUMHGWUIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(10)12-8-3-7(11)2-6(8)4-9/h2,4,8H,3H2,1H3/t8-/m0/s1.
What are the key properties of [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate?
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate 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 [(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 22812774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).