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

C42H75AlO15 — CID 22102091

IUPACaluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)
SMILESCCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-6-7-8-14(13(16)17,19-11(4)5)12(15)9-18-10(2)3;/h3*10-11H,6-9H2,1-5H3,(H,16,17);/q;;;+3/p-3
InChIKeyMFFVPSGNGAHYEQ-UHFFFAOYSA-K
MW847.03 g/mol
LogP2.87
Rot. Bonds30

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

aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate) (PubChem CID 22102091) has the molecular formula C42H75AlO15 and a molecular weight of 847.03 g/mol. Its IUPAC name is aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate).

Molecular Properties

Compound Namealuminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)
PubChem CID22102091
Molecular FormulaC42H75AlO15
Molecular Weight847.03 g/mol
Exact Mass846.49
IUPAC Namealuminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)
SMILESCCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-6-7-8-14(13(16)17,19-11(4)5)12(15)9-18-10(2)3;/h3*10-11H,6-9H2,1-5H3,(H,16,17);/q;;;+3/p-3
InChIKeyMFFVPSGNGAHYEQ-UHFFFAOYSA-K
XLogP2.87
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 52.87
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)hexanoate)?
The IUPAC name of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate) (CID 22102091) is aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate).
What is the SMILES notation for aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)?
The canonical SMILES for aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate) is CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCCCC(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)hexanoate)?
The InChIKey is MFFVPSGNGAHYEQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H26O5.Al/c3*1-6-7-8-14(13(16)17,19-11(4)5)12(15)9-18-10(2)3;/h3*10-11H,6-9H2,1-5H3,(H,16,17);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)?
aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate) has a molecular weight of 847.03 g/mol, XLogP of 2.87, 30 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)hexanoate) is sourced from PubChem (CID 22102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).