aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate

C19H35AlO6 — CID 138397376

IUPACaluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C10H20O2.C6H10O3.C3H7O.Al/c1-10(2,3)8-6-4-5-7-9(11)12;1-2-3-5(7)4-6(8)9;1-3(2)4;/h4-8H2,1-3H3,(H,11,12);2-4H2,1H3,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyIGGPYDHKSWOZGJ-UHFFFAOYSA-L
MW386.47 g/mol
LogP0.60
Rot. Bonds9

About aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate

aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate (PubChem CID 138397376) has the molecular formula C19H35AlO6 and a molecular weight of 386.47 g/mol. Its IUPAC name is aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate.

Molecular Properties

Compound Namealuminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
PubChem CID138397376
Molecular FormulaC19H35AlO6
Molecular Weight386.47 g/mol
Exact Mass386.22
IUPAC Namealuminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C10H20O2.C6H10O3.C3H7O.Al/c1-10(2,3)8-6-4-5-7-9(11)12;1-2-3-5(7)4-6(8)9;1-3(2)4;/h4-8H2,1-3H3,(H,11,12);2-4H2,1H3,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyIGGPYDHKSWOZGJ-UHFFFAOYSA-L
XLogP0.60
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
azanium 19,19-dimethylicosanoate
CID 141464670
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
CID 173015886
CID 173015886
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
CID 175825435
7,7-dimethyloctanoate;niobium;borate
CID 175224154
bis(6,6-dimethylheptanoate);dimethyltin(2+)
CID 160545189

Frequently Asked Questions

What is the IUPAC name of aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate?
The IUPAC name of aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate (CID 138397376) is aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate.
What is the SMILES notation for aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate?
The canonical SMILES for aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate is CC(C)(C)CCCCCC(=O)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate?
The InChIKey is IGGPYDHKSWOZGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20O2.C6H10O3.C3H7O.Al/c1-10(2,3)8-6-4-5-7-9(11)12;1-2-3-5(7)4-6(8)9;1-3(2)4;/h4-8H2,1-3H3,(H,11,12);2-4H2,1H3,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2.
What are the key properties of aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate?
aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate has a molecular weight of 386.47 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate is sourced from PubChem (CID 138397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).