bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate

C36H63AlO12 — CID 141229285

IUPACbis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate
SMILESCCCCOCC(=O)C(CC)(CC)C(=O)O[Al](OC(=O)C(CC)(CC)C(=O)COCCCC)OC(=O)C(CC)(CC)C(=O)COCCCC
InChIInChI=1S/3C12H22O4.Al/c3*1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h3*4-9H2,1-3H3,(H,14,15);/q;;;+3/p-3
InChIKeyTYLOZNBISKCXJQ-UHFFFAOYSA-K
MW714.87 g/mol
LogP6.18
Rot. Bonds30

About bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate

bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate (PubChem CID 141229285) has the molecular formula C36H63AlO12 and a molecular weight of 714.87 g/mol. Its IUPAC name is bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate.

Molecular Properties

Compound Namebis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate
PubChem CID141229285
Molecular FormulaC36H63AlO12
Molecular Weight714.87 g/mol
Exact Mass714.41
IUPAC Namebis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate
SMILESCCCCOCC(=O)C(CC)(CC)C(=O)O[Al](OC(=O)C(CC)(CC)C(=O)COCCCC)OC(=O)C(CC)(CC)C(=O)COCCCC
InChIInChI=1S/3C12H22O4.Al/c3*1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h3*4-9H2,1-3H3,(H,14,15);/q;;;+3/p-3
InChIKeyTYLOZNBISKCXJQ-UHFFFAOYSA-K
XLogP6.18
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate?
The IUPAC name of bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate (CID 141229285) is bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate.
What is the SMILES notation for bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate?
The canonical SMILES for bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate is CCCCOCC(=O)C(CC)(CC)C(=O)O[Al](OC(=O)C(CC)(CC)C(=O)COCCCC)OC(=O)C(CC)(CC)C(=O)COCCCC.
What is the InChIKey of bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate?
The InChIKey is TYLOZNBISKCXJQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H22O4.Al/c3*1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h3*4-9H2,1-3H3,(H,14,15);/q;;;+3/p-3.
What are the key properties of bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate?
bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate has a molecular weight of 714.87 g/mol, XLogP of 6.18, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate is sourced from PubChem (CID 141229285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).