[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate

C18H23AlO11 — CID 141414337

IUPAC[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate
SMILESCCCCO[Al](OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/2C7H8O5.C4H9O.Al/c2*1-3(8)5(4(2)9)6(10)7(11)12;1-2-3-4-5;/h2*5H,1-2H3,(H,11,12);2-4H2,1H3;/q;;-1;+3/p-2
InChIKeyIPACIDUCAPLZGS-UHFFFAOYSA-L
MW442.35 g/mol
LogP-0.40
Rot. Bonds14

About [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate

[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate (PubChem CID 141414337) has the molecular formula C18H23AlO11 and a molecular weight of 442.35 g/mol. Its IUPAC name is [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate.

Molecular Properties

Compound Name[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate
PubChem CID141414337
Molecular FormulaC18H23AlO11
Molecular Weight442.35 g/mol
Exact Mass442.11
IUPAC Name[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate
SMILESCCCCO[Al](OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/2C7H8O5.C4H9O.Al/c2*1-3(8)5(4(2)9)6(10)7(11)12;1-2-3-4-5;/h2*5H,1-2H3,(H,11,12);2-4H2,1H3;/q;;-1;+3/p-2
InChIKeyIPACIDUCAPLZGS-UHFFFAOYSA-L
XLogP-0.40
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-acetyl-3-oxobutanoate
CID 4571459
[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate
CID 141124032
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
acetyl 3-butoxy-2,4-dioxopentanoate
CID 174421804
1-butoxybutane;propan-2-one
CID 18424800
trioctoxyalumane
CID 16712392
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;1-butoxybutane
CID 22256220
dibutoxyalumanyl tripropyl silicate
CID 87261857
butyl 3-oxo-2-phosphanylbutanoate
CID 174582333
1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
CID 142687000

Frequently Asked Questions

What is the IUPAC name of [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate?
The IUPAC name of [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate (CID 141414337) is [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate.
What is the SMILES notation for [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate?
The canonical SMILES for [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate is CCCCO[Al](OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate?
The InChIKey is IPACIDUCAPLZGS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O5.C4H9O.Al/c2*1-3(8)5(4(2)9)6(10)7(11)12;1-2-3-4-5;/h2*5H,1-2H3,(H,11,12);2-4H2,1H3;/q;;-1;+3/p-2.
What are the key properties of [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate?
[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate has a molecular weight of 442.35 g/mol, XLogP of -0.40, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate is sourced from PubChem (CID 141414337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).