(Z)-4-oxopent-2-en-2-olate;propanedioate

C8H9O6-3 — CID 19760714

IUPAC(Z)-4-oxopent-2-en-2-olate;propanedioate
SMILESCC(=O)/C=C(/C)[O-].O=C([O-])CC(=O)[O-]
InChIInChI=1S/C5H8O2.C3H4O4/c1-4(6)3-5(2)7;4-2(5)1-3(6)7/h3,6H,1-2H3;1H2,(H,4,5)(H,6,7)/p-3/b4-3-;
InChIKeyWNIRMIQGVDOFEE-LNKPDPKZSA-K
MW201.15 g/mol
LogP-3.28
Rot. Bonds3

About (Z)-4-oxopent-2-en-2-olate;propanedioate

(Z)-4-oxopent-2-en-2-olate;propanedioate (PubChem CID 19760714) has the molecular formula C8H9O6-3 and a molecular weight of 201.15 g/mol. Its IUPAC name is (Z)-4-oxopent-2-en-2-olate;propanedioate.

Molecular Properties

Compound Name(Z)-4-oxopent-2-en-2-olate;propanedioate
PubChem CID19760714
Molecular FormulaC8H9O6-3
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name(Z)-4-oxopent-2-en-2-olate;propanedioate
SMILESCC(=O)/C=C(/C)[O-].O=C([O-])CC(=O)[O-]
InChIInChI=1S/C5H8O2.C3H4O4/c1-4(6)3-5(2)7;4-2(5)1-3(6)7/h3,6H,1-2H3;1H2,(H,4,5)(H,6,7)/p-3/b4-3-;
InChIKeyWNIRMIQGVDOFEE-LNKPDPKZSA-K
XLogP-3.28
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
gold(1+);(Z)-4-oxopent-2-en-2-olate
CID 18374019
tetrakis(4-oxopent-2-en-2-olate);thorium(4+)
CID 3035394
bis((Z)-4-oxopent-2-en-2-olate);oxovanadium(2+)
CID 5486770

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxopent-2-en-2-olate;propanedioate?
The IUPAC name of (Z)-4-oxopent-2-en-2-olate;propanedioate (CID 19760714) is (Z)-4-oxopent-2-en-2-olate;propanedioate.
What is the SMILES notation for (Z)-4-oxopent-2-en-2-olate;propanedioate?
The canonical SMILES for (Z)-4-oxopent-2-en-2-olate;propanedioate is CC(=O)/C=C(/C)[O-].O=C([O-])CC(=O)[O-].
What is the InChIKey of (Z)-4-oxopent-2-en-2-olate;propanedioate?
The InChIKey is WNIRMIQGVDOFEE-LNKPDPKZSA-K. The full InChI is InChI=1S/C5H8O2.C3H4O4/c1-4(6)3-5(2)7;4-2(5)1-3(6)7/h3,6H,1-2H3;1H2,(H,4,5)(H,6,7)/p-3/b4-3-;.
What are the key properties of (Z)-4-oxopent-2-en-2-olate;propanedioate?
(Z)-4-oxopent-2-en-2-olate;propanedioate has a molecular weight of 201.15 g/mol, XLogP of -3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxopent-2-en-2-olate;propanedioate is sourced from PubChem (CID 19760714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).