2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate

C18H27AlO9 — CID 175203959

IUPAC2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC[Al](CCOC(=O)CC(C)=O)CCOC(=O)CC(C)=O
InChIInChI=1S/3C6H9O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*1,3-4H2,2H3;
InChIKeyKDKJNBUQNLUVSI-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.05
Rot. Bonds15

About 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate

2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate (PubChem CID 175203959) has the molecular formula C18H27AlO9 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
PubChem CID175203959
Molecular FormulaC18H27AlO9
Molecular Weight414.39 g/mol
Exact Mass414.15
IUPAC Name2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC[Al](CCOC(=O)CC(C)=O)CCOC(=O)CC(C)=O
InChIInChI=1S/3C6H9O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*1,3-4H2,2H3;
InChIKeyKDKJNBUQNLUVSI-UHFFFAOYSA-N
XLogP1.05
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
3-chloropropyl 3-oxobutanoate
CID 10511540
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
tetradecyl 3-oxobutanoate
CID 3018053
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
cobalt;ethyl 3-oxobutanoate
CID 87182205
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate?
The IUPAC name of 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate (CID 175203959) is 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCC[Al](CCOC(=O)CC(C)=O)CCOC(=O)CC(C)=O.
What is the InChIKey of 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate?
The InChIKey is KDKJNBUQNLUVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*1,3-4H2,2H3;.
What are the key properties of 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate?
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate has a molecular weight of 414.39 g/mol, XLogP of 1.05, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate is sourced from PubChem (CID 175203959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).