Compound Summary for: CID 5489946

Molecular Formula: C18H27AlO9   Molecular Weight: 414.383119   InChIKey: ZNOHKYHCWNBMDO-VSBSIAEVSA-K
Compound Information
CID 5489946
Create Date: 2005-08-09
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 414.383119 [g/mol]
Molecular FormulaC18H27AlO9
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count9
Exact Mass414.147046
MonoIsotopic Mass414.147046
Topological Polar Surface Area148
Heavy Atom Count28
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Descriptors
IUPAC Namealuminum;(E)-1-ethoxy-3-oxobut-1-en-1-olate
InChIInChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*4,8H,3H2,1-2H3;/q;;;+3/p-3/b3*6-4+;
InChIKeyZNOHKYHCWNBMDO-VSBSIAEVSA-K
Canonical SMILESCCOC(=CC(=O)C)[O-].CCOC(=CC(=O)C)[O-].CCOC(=CC(=O)C)[O-].[Al+3]
Isomeric SMILESCCO/C(=C/C(=O)C)/[O-].CCO/C(=C/C(=O)C)/[O-].CCO/C(=C/C(=O)C)/[O-].[Al+3]
Old Version Substance Information