5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate

C9H4O6-2 — CID 102515465

IUPAC5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate
SMILESO=C([O-])/C=C/c1ccc(C(=O)[O-])oc1=O
InChIInChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/p-2/b4-2+
InChIKeyVVFYEUKYTLSHRZ-DUXPYHPUSA-L
MW208.12 g/mol
LogP-2.23
Rot. Bonds3

About 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate

5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate (PubChem CID 102515465) has the molecular formula C9H4O6-2 and a molecular weight of 208.12 g/mol. Its IUPAC name is 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Name5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate
PubChem CID102515465
Molecular FormulaC9H4O6-2
Molecular Weight208.12 g/mol
Exact Mass208.00
IUPAC Name5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate
SMILESO=C([O-])/C=C/c1ccc(C(=O)[O-])oc1=O
InChIInChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/p-2/b4-2+
InChIKeyVVFYEUKYTLSHRZ-DUXPYHPUSA-L
XLogP-2.23
TPSA110.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate?
The IUPAC name of 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate (CID 102515465) is 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate.
What is the SMILES notation for 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate?
The canonical SMILES for 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate is O=C([O-])/C=C/c1ccc(C(=O)[O-])oc1=O.
What is the InChIKey of 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate?
The InChIKey is VVFYEUKYTLSHRZ-DUXPYHPUSA-L. The full InChI is InChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/p-2/b4-2+.
What are the key properties of 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate?
5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate has a molecular weight of 208.12 g/mol, XLogP of -2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-carboxylatoethenyl]-6-oxopyran-2-carboxylate is sourced from PubChem (CID 102515465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).