bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate

C36H69AlO6 — CID 141473341

IUPACbis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
SMILESCC(C)(C)CCCCC(C)(C)C(=O)O[Al](OC(=O)C(C)(C)CCCCC(C)(C)C)OC(=O)C(C)(C)CCCCC(C)(C)C
InChIInChI=1S/3C12H24O2.Al/c3*1-11(2,3)8-6-7-9-12(4,5)10(13)14;/h3*6-9H2,1-5H3,(H,13,14);/q;;;+3/p-3
InChIKeyHJOZAGWGZFXVNU-UHFFFAOYSA-K
MW624.92 g/mol
LogP10.50
Rot. Bonds18

About bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate

bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate (PubChem CID 141473341) has the molecular formula C36H69AlO6 and a molecular weight of 624.92 g/mol. Its IUPAC name is bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate.

Molecular Properties

Compound Namebis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
PubChem CID141473341
Molecular FormulaC36H69AlO6
Molecular Weight624.92 g/mol
Exact Mass624.49
IUPAC Namebis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
SMILESCC(C)(C)CCCCC(C)(C)C(=O)O[Al](OC(=O)C(C)(C)CCCCC(C)(C)C)OC(=O)C(C)(C)CCCCC(C)(C)C
InChIInChI=1S/3C12H24O2.Al/c3*1-11(2,3)8-6-7-9-12(4,5)10(13)14;/h3*6-9H2,1-5H3,(H,13,14);/q;;;+3/p-3
InChIKeyHJOZAGWGZFXVNU-UHFFFAOYSA-K
XLogP10.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate?
The IUPAC name of bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate (CID 141473341) is bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate.
What is the SMILES notation for bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate?
The canonical SMILES for bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate is CC(C)(C)CCCCC(C)(C)C(=O)O[Al](OC(=O)C(C)(C)CCCCC(C)(C)C)OC(=O)C(C)(C)CCCCC(C)(C)C.
What is the InChIKey of bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate?
The InChIKey is HJOZAGWGZFXVNU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H24O2.Al/c3*1-11(2,3)8-6-7-9-12(4,5)10(13)14;/h3*6-9H2,1-5H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate?
bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate has a molecular weight of 624.92 g/mol, XLogP of 10.50, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate is sourced from PubChem (CID 141473341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).