tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)

C33H57O6Yb — CID 175018021

IUPACtris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Yb+3]
InChIInChI=1S/3C11H19O2.Yb/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyDEXNOUGUDXKYGZ-UHFFFAOYSA-N
MW722.85 g/mol
LogP7.26
Rot. Bonds9

About tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)

tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+) (PubChem CID 175018021) has the molecular formula C33H57O6Yb and a molecular weight of 722.85 g/mol. Its IUPAC name is tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+).

Molecular Properties

Compound Nametris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
PubChem CID175018021
Molecular FormulaC33H57O6Yb
Molecular Weight722.85 g/mol
Exact Mass723.35
IUPAC Nametris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Yb+3]
InChIInChI=1S/3C11H19O2.Yb/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyDEXNOUGUDXKYGZ-UHFFFAOYSA-N
XLogP7.26
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
zinc bis(5,5-dimethylhexane-2,4-dione)
CID 134608015
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258
3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158377465

Frequently Asked Questions

What is the IUPAC name of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)?
The IUPAC name of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+) (CID 175018021) is tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+).
What is the SMILES notation for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)?
The canonical SMILES for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+) is [CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Yb+3].
What is the InChIKey of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)?
The InChIKey is DEXNOUGUDXKYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19O2.Yb/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3.
What are the key properties of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)?
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+) has a molecular weight of 722.85 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+) is sourced from PubChem (CID 175018021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).