tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)

C33H57O12Y — CID 177408778

IUPACtris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)
SMILESCC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.[Y+3]
InChIInChI=1S/3C11H19O4.Y/c3*1-10(2,3)8(12)14-7-15-9(13)11(4,5)6;/h3*7H,1-6H3;/q3*-1;+3
InChIKeyVTJWRMHLICVBRX-UHFFFAOYSA-N
MW734.71 g/mol
LogP6.85
Rot. Bonds6

About tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)

tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+) (PubChem CID 177408778) has the molecular formula C33H57O12Y and a molecular weight of 734.71 g/mol. Its IUPAC name is tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+).

Molecular Properties

Compound Nametris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)
PubChem CID177408778
Molecular FormulaC33H57O12Y
Molecular Weight734.71 g/mol
Exact Mass734.29
IUPAC Nametris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)
SMILESCC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.[Y+3]
InChIInChI=1S/3C11H19O4.Y/c3*1-10(2,3)8(12)14-7-15-9(13)11(4,5)6;/h3*7H,1-6H3;/q3*-1;+3
InChIKeyVTJWRMHLICVBRX-UHFFFAOYSA-N
XLogP6.85
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)?
The IUPAC name of tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+) (CID 177408778) is tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+).
What is the SMILES notation for tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)?
The canonical SMILES for tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+) is CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.CC(C)(C)C(=O)O[CH-]OC(=O)C(C)(C)C.[Y+3].
What is the InChIKey of tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)?
The InChIKey is VTJWRMHLICVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19O4.Y/c3*1-10(2,3)8(12)14-7-15-9(13)11(4,5)6;/h3*7H,1-6H3;/q3*-1;+3.
What are the key properties of tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)?
tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+) has a molecular weight of 734.71 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+) is sourced from PubChem (CID 177408778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).