ditert-butylalumanylium;octadecanoate

C26H53AlO2 — CID 19383010

IUPACditert-butylalumanylium;octadecanoate
SMILESCC(C)(C)[Al+]C(C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2.2C4H9.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;/h2-17H2,1H3,(H,19,20);2*1-3H3;/q;;;+1/p-1
InChIKeyWSEGPWFWZXQGLF-UHFFFAOYSA-M
MW424.69 g/mol
LogP8.13
Rot. Bonds16

About ditert-butylalumanylium;octadecanoate

ditert-butylalumanylium;octadecanoate (PubChem CID 19383010) has the molecular formula C26H53AlO2 and a molecular weight of 424.69 g/mol. Its IUPAC name is ditert-butylalumanylium;octadecanoate.

Molecular Properties

Compound Nameditert-butylalumanylium;octadecanoate
PubChem CID19383010
Molecular FormulaC26H53AlO2
Molecular Weight424.69 g/mol
Exact Mass424.39
IUPAC Nameditert-butylalumanylium;octadecanoate
SMILESCC(C)(C)[Al+]C(C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2.2C4H9.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;/h2-17H2,1H3,(H,19,20);2*1-3H3;/q;;;+1/p-1
InChIKeyWSEGPWFWZXQGLF-UHFFFAOYSA-M
XLogP8.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of ditert-butylalumanylium;octadecanoate?
The IUPAC name of ditert-butylalumanylium;octadecanoate (CID 19383010) is ditert-butylalumanylium;octadecanoate.
What is the SMILES notation for ditert-butylalumanylium;octadecanoate?
The canonical SMILES for ditert-butylalumanylium;octadecanoate is CC(C)(C)[Al+]C(C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of ditert-butylalumanylium;octadecanoate?
The InChIKey is WSEGPWFWZXQGLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.2C4H9.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;/h2-17H2,1H3,(H,19,20);2*1-3H3;/q;;;+1/p-1.
What are the key properties of ditert-butylalumanylium;octadecanoate?
ditert-butylalumanylium;octadecanoate has a molecular weight of 424.69 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butylalumanylium;octadecanoate is sourced from PubChem (CID 19383010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).