bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate

C9H9AlO9 — CID 141028107

IUPACbis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate
SMILESO=CCC(=O)O[Al](OC(=O)CC=O)OC(=O)CC=O
InChIInChI=1S/3C3H4O3.Al/c3*4-2-1-3(5)6;/h3*2H,1H2,(H,5,6);/q;;;+3/p-3
InChIKeyXISLAKGMLRLKSX-UHFFFAOYSA-K
MW288.14 g/mol
LogP-1.63
Rot. Bonds9

About bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate

bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate (PubChem CID 141028107) has the molecular formula C9H9AlO9 and a molecular weight of 288.14 g/mol. Its IUPAC name is bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate.

Molecular Properties

Compound Namebis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate
PubChem CID141028107
Molecular FormulaC9H9AlO9
Molecular Weight288.14 g/mol
Exact Mass288.01
IUPAC Namebis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate
SMILESO=CCC(=O)O[Al](OC(=O)CC=O)OC(=O)CC=O
InChIInChI=1S/3C3H4O3.Al/c3*4-2-1-3(5)6;/h3*2H,1H2,(H,5,6);/q;;;+3/p-3
InChIKeyXISLAKGMLRLKSX-UHFFFAOYSA-K
XLogP-1.63
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 88705045
CID 88705045
ethenyl 3-oxopropanoate
CID 57245020
di(propanoyloxy)alumanyl propanoate
CID 16703977
3,4-dioxohexanedial
CID 123634764
alumane;ethyl 3-oxopropanoate
CID 173333802
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655
butan-2-yl 3-oxopropanoate
CID 91092014
cyclopropylmethyl 3-oxopropanoate
CID 174157836
3-methoxypropyl 3-oxopropanoate
CID 144975882
3-oxopropanoic acid;hydrochloride
CID 172858364
chromium;3-oxobutanal
CID 174605228
λ2-plumbane;3-oxobutanal
CID 173391243

Frequently Asked Questions

What is the IUPAC name of bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate?
The IUPAC name of bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate (CID 141028107) is bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate.
What is the SMILES notation for bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate?
The canonical SMILES for bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate is O=CCC(=O)O[Al](OC(=O)CC=O)OC(=O)CC=O.
What is the InChIKey of bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate?
The InChIKey is XISLAKGMLRLKSX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H4O3.Al/c3*4-2-1-3(5)6;/h3*2H,1H2,(H,5,6);/q;;;+3/p-3.
What are the key properties of bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate?
bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate has a molecular weight of 288.14 g/mol, XLogP of -1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate is sourced from PubChem (CID 141028107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).