methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate

C13H21AlO7 — CID 18979750

IUPACmethyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[Al](CC(=O)CC(=O)OC)OC(C)C
InChIInChI=1S/2C5H7O3.C3H7O.Al/c2*1-4(6)3-5(7)8-2;1-3(2)4;/h2*1,3H2,2H3;3H,1-2H3;/q;;-1;+1
InChIKeyOOFZVMSCXVCYAQ-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.67
Rot. Bonds10

About methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate

methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate (PubChem CID 18979750) has the molecular formula C13H21AlO7 and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate
PubChem CID18979750
Molecular FormulaC13H21AlO7
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[Al](CC(=O)CC(=O)OC)OC(C)C
InChIInChI=1S/2C5H7O3.C3H7O.Al/c2*1-4(6)3-5(7)8-2;1-3(2)4;/h2*1,3H2,2H3;3H,1-2H3;/q;;-1;+1
InChIKeyOOFZVMSCXVCYAQ-UHFFFAOYSA-N
XLogP0.67
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate (CID 18979750) is methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate is COC(=O)CC(=O)C[Al](CC(=O)CC(=O)OC)OC(C)C.
What is the InChIKey of methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate?
The InChIKey is OOFZVMSCXVCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7O3.C3H7O.Al/c2*1-4(6)3-5(7)8-2;1-3(2)4;/h2*1,3H2,2H3;3H,1-2H3;/q;;-1;+1.
What are the key properties of methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate?
methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate has a molecular weight of 316.29 g/mol, XLogP of 0.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate is sourced from PubChem (CID 18979750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).