2,4-dioxopentanoic acid;gadolinium

C5H6GdO4 — CID 87456221

IUPAC2,4-dioxopentanoic acid;gadolinium
SMILESCC(=O)CC(=O)C(=O)O.[Gd]
InChIInChI=1S/C5H6O4.Gd/c1-3(6)2-4(7)5(8)9;/h2H2,1H3,(H,8,9);
InChIKeyIZYRMNYUCVRGSH-UHFFFAOYSA-N
MW287.35 g/mol
LogP-0.38
Rot. Bonds3

About 2,4-dioxopentanoic acid;gadolinium

2,4-dioxopentanoic acid;gadolinium (PubChem CID 87456221) has the molecular formula C5H6GdO4 and a molecular weight of 287.35 g/mol. Its IUPAC name is 2,4-dioxopentanoic acid;gadolinium.

Molecular Properties

Compound Name2,4-dioxopentanoic acid;gadolinium
PubChem CID87456221
Molecular FormulaC5H6GdO4
Molecular Weight287.35 g/mol
Exact Mass287.95
IUPAC Name2,4-dioxopentanoic acid;gadolinium
SMILESCC(=O)CC(=O)C(=O)O.[Gd]
InChIInChI=1S/C5H6O4.Gd/c1-3(6)2-4(7)5(8)9;/h2H2,1H3,(H,8,9);
InChIKeyIZYRMNYUCVRGSH-UHFFFAOYSA-N
XLogP-0.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
bis(2,4-dioxopentanoic acid);nickel;hexahydrate
CID 166064531
CID 87196635
CID 87196635
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
butan-1-ol;2,4-dioxopentanoic acid;zirconium
CID 174576253
CID 87196642
CID 87196642
Lithium pentane-2,4-dione
CID 86735745
3-oxobutanoic acid
CID 96
CID 158744301
CID 158744301

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentanoic acid;gadolinium?
The IUPAC name of 2,4-dioxopentanoic acid;gadolinium (CID 87456221) is 2,4-dioxopentanoic acid;gadolinium.
What is the SMILES notation for 2,4-dioxopentanoic acid;gadolinium?
The canonical SMILES for 2,4-dioxopentanoic acid;gadolinium is CC(=O)CC(=O)C(=O)O.[Gd].
What is the InChIKey of 2,4-dioxopentanoic acid;gadolinium?
The InChIKey is IZYRMNYUCVRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.Gd/c1-3(6)2-4(7)5(8)9;/h2H2,1H3,(H,8,9);.
What are the key properties of 2,4-dioxopentanoic acid;gadolinium?
2,4-dioxopentanoic acid;gadolinium has a molecular weight of 287.35 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentanoic acid;gadolinium is sourced from PubChem (CID 87456221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).