aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)

C39H69AlO15 — CID 22102129

IUPACaluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
SMILESCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C13H24O5.Al/c3*1-6-7-13(12(15)16,18-10(4)5)11(14)8-17-9(2)3;/h3*9-10H,6-8H2,1-5H3,(H,15,16);/q;;;+3/p-3
InChIKeyDXUHBFJTUXEVEK-UHFFFAOYSA-K
MW804.95 g/mol
LogP1.70
Rot. Bonds27

About aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)

aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate) (PubChem CID 22102129) has the molecular formula C39H69AlO15 and a molecular weight of 804.95 g/mol. Its IUPAC name is aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate).

Molecular Properties

Compound Namealuminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
PubChem CID22102129
Molecular FormulaC39H69AlO15
Molecular Weight804.95 g/mol
Exact Mass804.45
IUPAC Namealuminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
SMILESCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C13H24O5.Al/c3*1-6-7-13(12(15)16,18-10(4)5)11(14)8-17-9(2)3;/h3*9-10H,6-8H2,1-5H3,(H,15,16);/q;;;+3/p-3
InChIKeyDXUHBFJTUXEVEK-UHFFFAOYSA-K
XLogP1.70
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)?
The IUPAC name of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate) (CID 22102129) is aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate).
What is the SMILES notation for aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)?
The canonical SMILES for aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate) is CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3].
What is the InChIKey of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)?
The InChIKey is DXUHBFJTUXEVEK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H24O5.Al/c3*1-6-7-13(12(15)16,18-10(4)5)11(14)8-17-9(2)3;/h3*9-10H,6-8H2,1-5H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)?
aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate) has a molecular weight of 804.95 g/mol, XLogP of 1.70, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate) is sourced from PubChem (CID 22102129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).