(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium

C5H4O3Y-2 — CID 59861716

IUPAC(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium
SMILESCC(=O)/C([C-]=O)=C/[O-].[Y]
InChIInChI=1S/C5H5O3.Y/c1-4(8)5(2-6)3-7;/h2,6H,1H3;/q-1;/p-1/b5-2+;
InChIKeyWROABEMUFLDGTI-DPZBITMOSA-M
MW200.99 g/mol
LogP-1.07
Rot. Bonds2

About (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium

(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium (PubChem CID 59861716) has the molecular formula C5H4O3Y-2 and a molecular weight of 200.99 g/mol. Its IUPAC name is (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium.

Molecular Properties

Compound Name(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium
PubChem CID59861716
Molecular FormulaC5H4O3Y-2
Molecular Weight200.99 g/mol
Exact Mass200.92
IUPAC Name(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium
SMILESCC(=O)/C([C-]=O)=C/[O-].[Y]
InChIInChI=1S/C5H5O3.Y/c1-4(8)5(2-6)3-7;/h2,6H,1H3;/q-1;/p-1/b5-2+;
InChIKeyWROABEMUFLDGTI-DPZBITMOSA-M
XLogP-1.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.99
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
sodium (1E)-2-methyl-3-oxobut-1-en-1-olate
CID 23679752
cis-Acetylacrolein
CID 59648875
(Z)-2-methyl-3-oxobut-1-en-1-olate
CID 5897205
(E)-2-methyl-3-oxobut-1-en-1-olate
CID 6373394
2-Methyl-3-oxobutanal Sodium Salt
CID 23663473
Sodium;2-methyl-3-oxobut-1-en-1-olate
CID 57369655
2-Methylidenebutane-1,3-dione;bis(yttrium)
CID 59648874
potassium (E)-2-methyl-3-oxobut-1-en-1-olate
CID 101259696
2-Ethyl-3-oxobut-1-en-1-olate
CID 1415454
2-Methyl-3-oxobut-1-en-1-olate
CID 3695450
(2E)-3-formyl-4-oxopent-2-en-2-olate
CID 4352101

Frequently Asked Questions

What is the IUPAC name of (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium?
The IUPAC name of (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium (CID 59861716) is (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium.
What is the SMILES notation for (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium?
The canonical SMILES for (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium is CC(=O)/C([C-]=O)=C/[O-].[Y].
What is the InChIKey of (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium?
The InChIKey is WROABEMUFLDGTI-DPZBITMOSA-M. The full InChI is InChI=1S/C5H5O3.Y/c1-4(8)5(2-6)3-7;/h2,6H,1H3;/q-1;/p-1/b5-2+;.
What are the key properties of (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium?
(E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium has a molecular weight of 200.99 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxo-2-(oxomethyl)but-1-en-1-olate;yttrium is sourced from PubChem (CID 59861716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).