gadolinium;hexane-2,3-dione

C6H10GdO2 — CID 87787502

IUPACgadolinium;hexane-2,3-dione
SMILESCCCC(=O)C(C)=O.[Gd]
InChIInChI=1S/C6H10O2.Gd/c1-3-4-6(8)5(2)7;/h3-4H2,1-2H3;
InChIKeyFRVBSZIXZVORQR-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.94
Rot. Bonds3

About gadolinium;hexane-2,3-dione

gadolinium;hexane-2,3-dione (PubChem CID 87787502) has the molecular formula C6H10GdO2 and a molecular weight of 271.39 g/mol. Its IUPAC name is gadolinium;hexane-2,3-dione.

Molecular Properties

Compound Namegadolinium;hexane-2,3-dione
PubChem CID87787502
Molecular FormulaC6H10GdO2
Molecular Weight271.39 g/mol
Exact Mass271.99
IUPAC Namegadolinium;hexane-2,3-dione
SMILESCCCC(=O)C(C)=O.[Gd]
InChIInChI=1S/C6H10O2.Gd/c1-3-4-6(8)5(2)7;/h3-4H2,1-2H3;
InChIKeyFRVBSZIXZVORQR-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of gadolinium;hexane-2,3-dione?
The IUPAC name of gadolinium;hexane-2,3-dione (CID 87787502) is gadolinium;hexane-2,3-dione.
What is the SMILES notation for gadolinium;hexane-2,3-dione?
The canonical SMILES for gadolinium;hexane-2,3-dione is CCCC(=O)C(C)=O.[Gd].
What is the InChIKey of gadolinium;hexane-2,3-dione?
The InChIKey is FRVBSZIXZVORQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.Gd/c1-3-4-6(8)5(2)7;/h3-4H2,1-2H3;.
What are the key properties of gadolinium;hexane-2,3-dione?
gadolinium;hexane-2,3-dione has a molecular weight of 271.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;hexane-2,3-dione is sourced from PubChem (CID 87787502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).