bis(2-methylpropyl)alumanylium;octadec-9-enoate

C26H51AlO2 — CID 172999257

IUPACbis(2-methylpropyl)alumanylium;octadec-9-enoate
SMILESCC(C)C[Al+]CC(C)C.CCCCCCCCC=CCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O2.2C4H9.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3;/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*4H,1H2,2-3H3;/q;;;+1/p-1
InChIKeyZNFFVMBDCGTOJK-UHFFFAOYSA-M
MW422.67 g/mol
LogP7.61
Rot. Bonds19

About bis(2-methylpropyl)alumanylium;octadec-9-enoate

bis(2-methylpropyl)alumanylium;octadec-9-enoate (PubChem CID 172999257) has the molecular formula C26H51AlO2 and a molecular weight of 422.67 g/mol. Its IUPAC name is bis(2-methylpropyl)alumanylium;octadec-9-enoate.

Molecular Properties

Compound Namebis(2-methylpropyl)alumanylium;octadec-9-enoate
PubChem CID172999257
Molecular FormulaC26H51AlO2
Molecular Weight422.67 g/mol
Exact Mass422.37
IUPAC Namebis(2-methylpropyl)alumanylium;octadec-9-enoate
SMILESCC(C)C[Al+]CC(C)C.CCCCCCCCC=CCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O2.2C4H9.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3;/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*4H,1H2,2-3H3;/q;;;+1/p-1
InChIKeyZNFFVMBDCGTOJK-UHFFFAOYSA-M
XLogP7.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.67
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)alumanylium;octadec-9-enoate?
The IUPAC name of bis(2-methylpropyl)alumanylium;octadec-9-enoate (CID 172999257) is bis(2-methylpropyl)alumanylium;octadec-9-enoate.
What is the SMILES notation for bis(2-methylpropyl)alumanylium;octadec-9-enoate?
The canonical SMILES for bis(2-methylpropyl)alumanylium;octadec-9-enoate is CC(C)C[Al+]CC(C)C.CCCCCCCCC=CCCCCCCCC(=O)[O-].
What is the InChIKey of bis(2-methylpropyl)alumanylium;octadec-9-enoate?
The InChIKey is ZNFFVMBDCGTOJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O2.2C4H9.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3;/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*4H,1H2,2-3H3;/q;;;+1/p-1.
What are the key properties of bis(2-methylpropyl)alumanylium;octadec-9-enoate?
bis(2-methylpropyl)alumanylium;octadec-9-enoate has a molecular weight of 422.67 g/mol, XLogP of 7.61, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl)alumanylium;octadec-9-enoate is sourced from PubChem (CID 172999257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).