methyl 2-oxocyclopent-3-ene-1-carboxylate

C7H8O3 — CID 45089927

IUPACmethyl 2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC1=O
InChIInChI=1S/C7H8O3/c1-10-7(9)5-3-2-4-6(5)8/h2,4-5H,3H2,1H3
InChIKeyRTPQULHYIALBMH-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.30
Rot. Bonds1

About methyl 2-oxocyclopent-3-ene-1-carboxylate

methyl 2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 45089927) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxocyclopent-3-ene-1-carboxylate
PubChem CID45089927
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl 2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC1=O
InChIInChI=1S/C7H8O3/c1-10-7(9)5-3-2-4-6(5)8/h2,4-5H,3H2,1H3
InChIKeyRTPQULHYIALBMH-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 2-oxocyclopent-3-ene-1-carboxylate (CID 45089927) is methyl 2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-oxocyclopent-3-ene-1-carboxylate is COC(=O)C1CC=CC1=O.
What is the InChIKey of methyl 2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is RTPQULHYIALBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-10-7(9)5-3-2-4-6(5)8/h2,4-5H,3H2,1H3.
What are the key properties of methyl 2-oxocyclopent-3-ene-1-carboxylate?
methyl 2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 45089927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).