aluminum tris(2-acetyloxy-3-carboxyphenolate)

C27H21AlO15 — CID 70582813

IUPACaluminum tris(2-acetyloxy-3-carboxyphenolate)
SMILESCC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.[Al+3]
InChIInChI=1S/3C9H8O5.Al/c3*1-5(10)14-8-6(9(12)13)3-2-4-7(8)11;/h3*2-4,11H,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyLVXAHZUPXRXXBU-UHFFFAOYSA-K
MW612.43 g/mol
LogP0.77
Rot. Bonds6

About aluminum tris(2-acetyloxy-3-carboxyphenolate)

aluminum tris(2-acetyloxy-3-carboxyphenolate) (PubChem CID 70582813) has the molecular formula C27H21AlO15 and a molecular weight of 612.43 g/mol. Its IUPAC name is aluminum tris(2-acetyloxy-3-carboxyphenolate).

Molecular Properties

Compound Namealuminum tris(2-acetyloxy-3-carboxyphenolate)
PubChem CID70582813
Molecular FormulaC27H21AlO15
Molecular Weight612.43 g/mol
Exact Mass612.07
IUPAC Namealuminum tris(2-acetyloxy-3-carboxyphenolate)
SMILESCC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.[Al+3]
InChIInChI=1S/3C9H8O5.Al/c3*1-5(10)14-8-6(9(12)13)3-2-4-7(8)11;/h3*2-4,11H,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyLVXAHZUPXRXXBU-UHFFFAOYSA-K
XLogP0.77
TPSA259.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-acetyloxy-3-carboxyphenolate)?
The IUPAC name of aluminum tris(2-acetyloxy-3-carboxyphenolate) (CID 70582813) is aluminum tris(2-acetyloxy-3-carboxyphenolate).
What is the SMILES notation for aluminum tris(2-acetyloxy-3-carboxyphenolate)?
The canonical SMILES for aluminum tris(2-acetyloxy-3-carboxyphenolate) is CC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.CC(=O)Oc1c([O-])cccc1C(=O)O.[Al+3].
What is the InChIKey of aluminum tris(2-acetyloxy-3-carboxyphenolate)?
The InChIKey is LVXAHZUPXRXXBU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H8O5.Al/c3*1-5(10)14-8-6(9(12)13)3-2-4-7(8)11;/h3*2-4,11H,1H3,(H,12,13);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-acetyloxy-3-carboxyphenolate)?
aluminum tris(2-acetyloxy-3-carboxyphenolate) has a molecular weight of 612.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-acetyloxy-3-carboxyphenolate) is sourced from PubChem (CID 70582813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).