diethylalumanylium;octadecanoate

C22H45AlO2 — CID 22480669

IUPACdiethylalumanylium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CC[Al+]CC
InChIInChI=1S/C18H36O2.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2;/h2-17H2,1H3,(H,19,20);2*1H2,2H3;/q;;;+1/p-1
InChIKeyCCOCQIOIKQPQSR-UHFFFAOYSA-M
MW368.58 g/mol
LogP6.56
Rot. Bonds18

About diethylalumanylium;octadecanoate

diethylalumanylium;octadecanoate (PubChem CID 22480669) has the molecular formula C22H45AlO2 and a molecular weight of 368.58 g/mol. Its IUPAC name is diethylalumanylium;octadecanoate.

Molecular Properties

Compound Namediethylalumanylium;octadecanoate
PubChem CID22480669
Molecular FormulaC22H45AlO2
Molecular Weight368.58 g/mol
Exact Mass368.32
IUPAC Namediethylalumanylium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CC[Al+]CC
InChIInChI=1S/C18H36O2.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2;/h2-17H2,1H3,(H,19,20);2*1H2,2H3;/q;;;+1/p-1
InChIKeyCCOCQIOIKQPQSR-UHFFFAOYSA-M
XLogP6.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);diethylalumanylium;tris(octanoate)
CID 173233481
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
calcium;tris(octadecanoate);oxostibanylium
CID 163476687
bis(hexadecanoate);iron(2+)
CID 56842415
tetrakis(octadecanoate);thorium(4+)
CID 160802738
gallium tris(decanoate)
CID 23501641
indium(3+);tris(nonadecanoate)
CID 175734096
tris(dodecanoate);neodymium(3+)
CID 15904715
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915

Frequently Asked Questions

What is the IUPAC name of diethylalumanylium;octadecanoate?
The IUPAC name of diethylalumanylium;octadecanoate (CID 22480669) is diethylalumanylium;octadecanoate.
What is the SMILES notation for diethylalumanylium;octadecanoate?
The canonical SMILES for diethylalumanylium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CC[Al+]CC.
What is the InChIKey of diethylalumanylium;octadecanoate?
The InChIKey is CCOCQIOIKQPQSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2;/h2-17H2,1H3,(H,19,20);2*1H2,2H3;/q;;;+1/p-1.
What are the key properties of diethylalumanylium;octadecanoate?
diethylalumanylium;octadecanoate has a molecular weight of 368.58 g/mol, XLogP of 6.56, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylalumanylium;octadecanoate is sourced from PubChem (CID 22480669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).