butan-1-olate;di(butan-2-yloxy)alumanylium

C12H27AlO3 — CID 19596842

IUPACbutan-1-olate;di(butan-2-yloxy)alumanylium
SMILESCCC(C)O[Al+]OC(C)CC.CCCC[O-]
InChIInChI=1S/3C4H9O.Al/c2*1-3-4(2)5;1-2-3-4-5;/h2*4H,3H2,1-2H3;2-4H2,1H3;/q3*-1;+3
InChIKeyNKYZOYMYFKEUFL-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.30
Rot. Bonds8

About butan-1-olate;di(butan-2-yloxy)alumanylium

butan-1-olate;di(butan-2-yloxy)alumanylium (PubChem CID 19596842) has the molecular formula C12H27AlO3 and a molecular weight of 246.33 g/mol. Its IUPAC name is butan-1-olate;di(butan-2-yloxy)alumanylium.

Molecular Properties

Compound Namebutan-1-olate;di(butan-2-yloxy)alumanylium
PubChem CID19596842
Molecular FormulaC12H27AlO3
Molecular Weight246.33 g/mol
Exact Mass246.18
IUPAC Namebutan-1-olate;di(butan-2-yloxy)alumanylium
SMILESCCC(C)O[Al+]OC(C)CC.CCCC[O-]
InChIInChI=1S/3C4H9O.Al/c2*1-3-4(2)5;1-2-3-4-5;/h2*4H,3H2,1-2H3;2-4H2,1H3;/q3*-1;+3
InChIKeyNKYZOYMYFKEUFL-UHFFFAOYSA-N
XLogP2.30
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Aluminum isopropoxide
CID 11143
Aluminum butylate
CID 6451513
Aluminum sec-butoxide
CID 61289
Aluminum tributoxide, 95%
CID 16684880
Aluminum tri-iso-propoxide
CID 16685055
Aluminum(III) s-butoxide
CID 16685157
Tripropoxyaluminum
CID 16697137
Di-n-propylaluminium isopropoxide
CID 21502205
(Butan-2-olato)bis(propan-2-olato)aluminium
CID 16684111
Dibutoxy(fluoro)alumane
CID 141565075
CID 134903335
CID 134903335
CID 134992480
CID 134992480

Frequently Asked Questions

What is the IUPAC name of butan-1-olate;di(butan-2-yloxy)alumanylium?
The IUPAC name of butan-1-olate;di(butan-2-yloxy)alumanylium (CID 19596842) is butan-1-olate;di(butan-2-yloxy)alumanylium.
What is the SMILES notation for butan-1-olate;di(butan-2-yloxy)alumanylium?
The canonical SMILES for butan-1-olate;di(butan-2-yloxy)alumanylium is CCC(C)O[Al+]OC(C)CC.CCCC[O-].
What is the InChIKey of butan-1-olate;di(butan-2-yloxy)alumanylium?
The InChIKey is NKYZOYMYFKEUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9O.Al/c2*1-3-4(2)5;1-2-3-4-5;/h2*4H,3H2,1-2H3;2-4H2,1H3;/q3*-1;+3.
What are the key properties of butan-1-olate;di(butan-2-yloxy)alumanylium?
butan-1-olate;di(butan-2-yloxy)alumanylium has a molecular weight of 246.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-olate;di(butan-2-yloxy)alumanylium is sourced from PubChem (CID 19596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).