tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium

C33H54O12Y — CID 154733258

IUPACtris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.[Y]
InChIInChI=1S/3C11H18O4.Y/c3*1-10(2,3)7(12)6-8(13)11(4,5)9(14)15;/h3*6H2,1-5H3,(H,14,15);
InChIKeyNQNPDSOSVNBLAU-UHFFFAOYSA-N
MW731.69 g/mol
LogP5.01
Rot. Bonds12

About tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium

tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium (PubChem CID 154733258) has the molecular formula C33H54O12Y and a molecular weight of 731.69 g/mol. Its IUPAC name is tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium.

Molecular Properties

Compound Nametris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
PubChem CID154733258
Molecular FormulaC33H54O12Y
Molecular Weight731.69 g/mol
Exact Mass731.27
IUPAC Nametris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.[Y]
InChIInChI=1S/3C11H18O4.Y/c3*1-10(2,3)7(12)6-8(13)11(4,5)9(14)15;/h3*6H2,1-5H3,(H,14,15);
InChIKeyNQNPDSOSVNBLAU-UHFFFAOYSA-N
XLogP5.01
TPSA214.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
CID 91191059
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540

Frequently Asked Questions

What is the IUPAC name of tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium?
The IUPAC name of tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium (CID 154733258) is tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium.
What is the SMILES notation for tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium?
The canonical SMILES for tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium is CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C(=O)O.[Y].
What is the InChIKey of tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium?
The InChIKey is NQNPDSOSVNBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H18O4.Y/c3*1-10(2,3)7(12)6-8(13)11(4,5)9(14)15;/h3*6H2,1-5H3,(H,14,15);.
What are the key properties of tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium?
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium has a molecular weight of 731.69 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium is sourced from PubChem (CID 154733258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).