2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid

C19H24O6 — CID 132557275

IUPAC2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C19H24O6/c1-5-18(6-2,16(22)23)17(24)25-19(13(3)20,14(4)21)12-15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3,(H,22,23)
InChIKeyZTFCAFQXHVJNEM-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.58
Rot. Bonds9

About 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid

2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid (PubChem CID 132557275) has the molecular formula C19H24O6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid
PubChem CID132557275
Molecular FormulaC19H24O6
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C19H24O6/c1-5-18(6-2,16(22)23)17(24)25-19(13(3)20,14(4)21)12-15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3,(H,22,23)
InChIKeyZTFCAFQXHVJNEM-UHFFFAOYSA-N
XLogP2.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
CID 70261554
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid?
The IUPAC name of 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid (CID 132557275) is 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid?
The canonical SMILES for 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OC(Cc1ccccc1)(C(C)=O)C(C)=O.
What is the InChIKey of 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid?
The InChIKey is ZTFCAFQXHVJNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-5-18(6-2,16(22)23)17(24)25-19(13(3)20,14(4)21)12-15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid?
2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid has a molecular weight of 348.39 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid is sourced from PubChem (CID 132557275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).