[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate

C44H50Al6O18 — CID 162394119

IUPAC[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate
SMILESCCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1.CCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1
InChIInChI=1S/2C8H16O2.4C7H6O2.6Al.6O/c2*1-3-5-6-7(4-2)8(9)10;4*8-7(9)6-4-2-1-3-5-6;;;;;;;;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);4*1-5H,(H,8,9);;;;;;;;;;;;/q;;;;;;6*+1;;;;;;/p-6
InChIKeyQPGWUTNCPPOMMB-UHFFFAOYSA-H
MW1028.76 g/mol
LogP6.96
Rot. Bonds20

About [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate

[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate (PubChem CID 162394119) has the molecular formula C44H50Al6O18 and a molecular weight of 1028.76 g/mol. Its IUPAC name is [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate
PubChem CID162394119
Molecular FormulaC44H50Al6O18
Molecular Weight1028.76 g/mol
Exact Mass1028.19
IUPAC Name[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate
SMILESCCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1.CCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1
InChIInChI=1S/2C8H16O2.4C7H6O2.6Al.6O/c2*1-3-5-6-7(4-2)8(9)10;4*8-7(9)6-4-2-1-3-5-6;;;;;;;;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);4*1-5H,(H,8,9);;;;;;;;;;;;/q;;;;;;6*+1;;;;;;/p-6
InChIKeyQPGWUTNCPPOMMB-UHFFFAOYSA-H
XLogP6.96
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.76
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate?
The IUPAC name of [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate (CID 162394119) is [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate is CCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1.CCCCC(CC)C(=O)O[Al]1O[Al](OC(=O)c2ccccc2)O[Al](OC(=O)c2ccccc2)O1.
What is the InChIKey of [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate?
The InChIKey is QPGWUTNCPPOMMB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C8H16O2.4C7H6O2.6Al.6O/c2*1-3-5-6-7(4-2)8(9)10;4*8-7(9)6-4-2-1-3-5-6;;;;;;;;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);4*1-5H,(H,8,9);;;;;;;;;;;;/q;;;;;;6*+1;;;;;;/p-6.
What are the key properties of [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate?
[4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate has a molecular weight of 1028.76 g/mol, XLogP of 6.96, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-6-(2-ethylhexanoyloxy)-1,3,5,2,4,6-trioxatrialuminan-2-yl] benzoate is sourced from PubChem (CID 162394119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).