2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid

C20H26O7 — CID 132557276

IUPAC2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C(CC)(CC)C(=O)O)C(C)=O
InChIInChI=1S/C20H26O7/c1-5-19(6-2,16(22)23)17(24)27-20(14(4)21,18(25)26-7-3)13-15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3,(H,22,23)
InChIKeyIABISJBULMKMOO-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.55
Rot. Bonds10

About 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid

2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid (PubChem CID 132557276) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid
PubChem CID132557276
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C(CC)(CC)C(=O)O)C(C)=O
InChIInChI=1S/C20H26O7/c1-5-19(6-2,16(22)23)17(24)27-20(14(4)21,18(25)26-7-3)13-15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3,(H,22,23)
InChIKeyIABISJBULMKMOO-UHFFFAOYSA-N
XLogP2.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Ethyl 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 54216
3-Ethoxy-3-oxo-2-phenylpropanoic acid
CID 2729903
(1R,5R,9R,11S)-5-(hydroxymethyl)-12,12-dimethyl-9-(6-phenylhexyl)-4,8,15-trioxabicyclo[9.3.1]pentadecane-3,7-dione
CID 168299224
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
2-Methoxy-3-phenylpropanoic acid
CID 10130222
3-Ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
CID 13329815
2-Hydroxy-3-methoxy-2-phenylpropanoic acid
CID 15078575
3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
CID 4625580
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
Ethyl 2-(2-phenylethyl)oxirane-2-carboxylate
CID 10857005

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid?
The IUPAC name of 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid (CID 132557276) is 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid?
The canonical SMILES for 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid is CCOC(=O)C(Cc1ccccc1)(OC(=O)C(CC)(CC)C(=O)O)C(C)=O.
What is the InChIKey of 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid?
The InChIKey is IABISJBULMKMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-5-19(6-2,16(22)23)17(24)27-20(14(4)21,18(25)26-7-3)13-15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid?
2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid has a molecular weight of 378.42 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid is sourced from PubChem (CID 132557276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).