calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)

C24H56Al2CaO8 — CID 121233675

IUPACcalcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)
SMILESCC(C)O[Al](OC(C)C)OC(C)C.CC(C)O[Al](OC(C)C)OC(C)C.CC(C)[O-].CC(C)[O-].[Ca+2]
InChIInChI=1S/8C3H7O.2Al.Ca/c8*1-3(2)4;;;/h8*3H,1-2H3;;;/q8*-1;2*+3;+2
InChIKeyUUJQYNSOHZQRLI-UHFFFAOYSA-N
MW566.75 g/mol
LogP3.62
Rot. Bonds12

About calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)

calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane) (PubChem CID 121233675) has the molecular formula C24H56Al2CaO8 and a molecular weight of 566.75 g/mol. Its IUPAC name is calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane).

Molecular Properties

Compound Namecalcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)
PubChem CID121233675
Molecular FormulaC24H56Al2CaO8
Molecular Weight566.75 g/mol
Exact Mass566.32
IUPAC Namecalcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)
SMILESCC(C)O[Al](OC(C)C)OC(C)C.CC(C)O[Al](OC(C)C)OC(C)C.CC(C)[O-].CC(C)[O-].[Ca+2]
InChIInChI=1S/8C3H7O.2Al.Ca/c8*1-3(2)4;;;/h8*3H,1-2H3;;;/q8*-1;2*+3;+2
InChIKeyUUJQYNSOHZQRLI-UHFFFAOYSA-N
XLogP3.62
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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erbium(3+);tris(propan-2-olate)
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hafnium(4+);bis(propan-2-olate)
CID 22242333
bis(propan-2-olate);samarium
CID 162338231
pentakis(europium(3+));oxygen(2-);tridecakis(propan-2-olate)
CID 139133025
CID 173069963
CID 173069963
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CID 15772239

Frequently Asked Questions

What is the IUPAC name of calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)?
The IUPAC name of calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane) (CID 121233675) is calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane).
What is the SMILES notation for calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)?
The canonical SMILES for calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane) is CC(C)O[Al](OC(C)C)OC(C)C.CC(C)O[Al](OC(C)C)OC(C)C.CC(C)[O-].CC(C)[O-].[Ca+2].
What is the InChIKey of calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)?
The InChIKey is UUJQYNSOHZQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/8C3H7O.2Al.Ca/c8*1-3(2)4;;;/h8*3H,1-2H3;;;/q8*-1;2*+3;+2.
What are the key properties of calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane)?
calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane) has a molecular weight of 566.75 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(propan-2-olate);bis(tri(propan-2-yloxy)alumane) is sourced from PubChem (CID 121233675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).