ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate

C14H27AlO6 — CID 90684450

IUPACethyl 2-dibutoxyalumanyloxy-3-oxobutanoate
SMILESCCCCO[Al](OCCCC)OC(C(C)=O)C(=O)OCC
InChIInChI=1S/C6H9O4.2C4H9O.Al/c1-3-10-6(9)5(8)4(2)7;2*1-2-3-4-5;/h5H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3
InChIKeyCVZABLJIGUYCMX-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.14
Rot. Bonds13

About ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate

ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate (PubChem CID 90684450) has the molecular formula C14H27AlO6 and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-dibutoxyalumanyloxy-3-oxobutanoate
PubChem CID90684450
Molecular FormulaC14H27AlO6
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Nameethyl 2-dibutoxyalumanyloxy-3-oxobutanoate
SMILESCCCCO[Al](OCCCC)OC(C(C)=O)C(=O)OCC
InChIInChI=1S/C6H9O4.2C4H9O.Al/c1-3-10-6(9)5(8)4(2)7;2*1-2-3-4-5;/h5H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3
InChIKeyCVZABLJIGUYCMX-UHFFFAOYSA-N
XLogP2.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Ethylene glycol diacetoacetate
CID 79566
Butanoic acid, 3-oxo-, 2-(acetyloxy)ethyl ester
CID 214861
Methyl 2-methoxy-3-oxobutanoate
CID 12730856
Butanoic acid, 4-(2-methoxyethoxy)-3-oxo-, ethyl ester
CID 2759572
1,3-Bis[(3-oxobutanoyl)oxy]propan-2-yl 3-oxobutanoate
CID 9967963
2-Ethoxyethyl acetoacetate
CID 81413
Tert-butyl 2-acetoxyacetoacetate
CID 11736056
Butanoic acid, 3-oxo-, 2-propoxyethyl ester
CID 12529182
Ethyl 2-ethoxy-3-oxobutanoate
CID 14721680
Aluminum di-s-butoxide acetoacetate
CID 16705246
2-(2-Oxopropanoyloxy)ethyl 3-oxobutanoate
CID 89251925
O-Acetyl-acetessigester
CID 122607743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate?
The IUPAC name of ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate (CID 90684450) is ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate is CCCCO[Al](OCCCC)OC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate?
The InChIKey is CVZABLJIGUYCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O4.2C4H9O.Al/c1-3-10-6(9)5(8)4(2)7;2*1-2-3-4-5;/h5H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3.
What are the key properties of ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate?
ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate has a molecular weight of 318.35 g/mol, XLogP of 2.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dibutoxyalumanyloxy-3-oxobutanoate is sourced from PubChem (CID 90684450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).