dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate

C12H12O5 — CID 5242009

IUPACdimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2CC(=O)C=C2C1
InChIInChI=1S/C12H12O5/c1-16-10(14)12(11(15)17-2)5-7-3-9(13)4-8(7)6-12/h3,6H,4-5H2,1-2H3
InChIKeyLSNVGEBKLIDJJE-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.55
Rot. Bonds2

About dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate

dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate (PubChem CID 5242009) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate
PubChem CID5242009
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namedimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2CC(=O)C=C2C1
InChIInChI=1S/C12H12O5/c1-16-10(14)12(11(15)17-2)5-7-3-9(13)4-8(7)6-12/h3,6H,4-5H2,1-2H3
InChIKeyLSNVGEBKLIDJJE-UHFFFAOYSA-N
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.55
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 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate (CID 5242009) is dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C=C2CC(=O)C=C2C1.
What is the InChIKey of dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate?
The InChIKey is LSNVGEBKLIDJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-10(14)12(11(15)17-2)5-7-3-9(13)4-8(7)6-12/h3,6H,4-5H2,1-2H3.
What are the key properties of dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate?
dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate has a molecular weight of 236.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 5242009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).