2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid

C18H27AlO9 — CID 57435549

IUPAC2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)[Al](C(CC)(C(C)=O)C(=O)O)C(CC)(C(C)=O)C(=O)O
InChIInChI=1S/3C6H9O3.Al/c3*1-3-5(4(2)7)6(8)9;/h3*3H2,1-2H3,(H,8,9);
InChIKeyDWVGONCYVPLLSN-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.95
Rot. Bonds12

About 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid

2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid (PubChem CID 57435549) has the molecular formula C18H27AlO9 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid
PubChem CID57435549
Molecular FormulaC18H27AlO9
Molecular Weight414.39 g/mol
Exact Mass414.15
IUPAC Name2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)[Al](C(CC)(C(C)=O)C(=O)O)C(CC)(C(C)=O)C(=O)O
InChIInChI=1S/3C6H9O3.Al/c3*1-3-5(4(2)7)6(8)9;/h3*3H2,1-2H3,(H,8,9);
InChIKeyDWVGONCYVPLLSN-UHFFFAOYSA-N
XLogP1.95
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-fluoro-3-oxobutanoic acid
CID 87384982
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
2,2-diacetyl-3-oxobutanoic acid;ethylalumane
CID 175226019
2,2-dihydroxybutanamide
CID 22465138
azane;2,2-diethylbutanoic acid
CID 173369262
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
CID 140699654
alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
CID 175257771
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738

Frequently Asked Questions

What is the IUPAC name of 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid?
The IUPAC name of 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid (CID 57435549) is 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid?
The canonical SMILES for 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid is CCC(C(C)=O)(C(=O)O)[Al](C(CC)(C(C)=O)C(=O)O)C(CC)(C(C)=O)C(=O)O.
What is the InChIKey of 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid?
The InChIKey is DWVGONCYVPLLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9O3.Al/c3*1-3-5(4(2)7)6(8)9;/h3*3H2,1-2H3,(H,8,9);.
What are the key properties of 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid?
2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid has a molecular weight of 414.39 g/mol, XLogP of 1.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(3-carboxy-2-oxopentan-3-yl)alumanyl-2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 57435549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).