(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium

C5H6O3Y — CID 59124459

IUPAC(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium
SMILESCC(=O)/C(C=O)=C\O.[Y]
InChIInChI=1S/C5H6O3.Y/c1-4(8)5(2-6)3-7;/h2-3,6H,1H3;/b5-2-;
InChIKeyKEBSGZBOQHWJCO-PVOKDAACSA-N
MW203.01 g/mol
LogP0.21
Rot. Bonds2

About (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium

(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium (PubChem CID 59124459) has the molecular formula C5H6O3Y and a molecular weight of 203.01 g/mol. Its IUPAC name is (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium.

Molecular Properties

Compound Name(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium
PubChem CID59124459
Molecular FormulaC5H6O3Y
Molecular Weight203.01 g/mol
Exact Mass202.94
IUPAC Name(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium
SMILESCC(=O)/C(C=O)=C\O.[Y]
InChIInChI=1S/C5H6O3.Y/c1-4(8)5(2-6)3-7;/h2-3,6H,1H3;/b5-2-;
InChIKeyKEBSGZBOQHWJCO-PVOKDAACSA-N
XLogP0.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.01
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium?
The IUPAC name of (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium (CID 59124459) is (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium.
What is the SMILES notation for (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium?
The canonical SMILES for (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium is CC(=O)/C(C=O)=C\O.[Y].
What is the InChIKey of (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium?
The InChIKey is KEBSGZBOQHWJCO-PVOKDAACSA-N. The full InChI is InChI=1S/C5H6O3.Y/c1-4(8)5(2-6)3-7;/h2-3,6H,1H3;/b5-2-;.
What are the key properties of (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium?
(2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium has a molecular weight of 203.01 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(hydroxymethylidene)-3-oxobutanal;yttrium is sourced from PubChem (CID 59124459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).