dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate

C10H12O5 — CID 543058

IUPACdimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CC(=O)C1
InChIInChI=1S/C10H12O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6,8H,5H2,1-2H3
InChIKeyBOYBXAFDCAAUJS-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.09
Rot. Bonds3

About dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate

dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate (PubChem CID 543058) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate
PubChem CID543058
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namedimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CC(=O)C1
InChIInChI=1S/C10H12O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6,8H,5H2,1-2H3
InChIKeyBOYBXAFDCAAUJS-UHFFFAOYSA-N
XLogP0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate (CID 543058) is dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1C=CC(=O)C1.
What is the InChIKey of dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate?
The InChIKey is BOYBXAFDCAAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6,8H,5H2,1-2H3.
What are the key properties of dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate?
dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate has a molecular weight of 212.20 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-oxocyclopent-2-en-1-yl)propanedioate is sourced from PubChem (CID 543058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).