4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate

C13H11O7- — CID 164747776

IUPAC4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate
SMILESO=C(CC(=O)C(=O)[O-])OCCOC(=O)c1ccccc1
InChIInChI=1S/C13H12O7/c14-10(12(16)17)8-11(15)19-6-7-20-13(18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/p-1
InChIKeyPYKRHIPWYXKBOT-UHFFFAOYSA-M
MW279.22 g/mol
LogP-0.90
Rot. Bonds7

About 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate

4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate (PubChem CID 164747776) has the molecular formula C13H11O7- and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate.

Molecular Properties

Compound Name4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate
PubChem CID164747776
Molecular FormulaC13H11O7-
Molecular Weight279.22 g/mol
Exact Mass279.05
IUPAC Name4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate
SMILESO=C(CC(=O)C(=O)[O-])OCCOC(=O)c1ccccc1
InChIInChI=1S/C13H12O7/c14-10(12(16)17)8-11(15)19-6-7-20-13(18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/p-1
InChIKeyPYKRHIPWYXKBOT-UHFFFAOYSA-M
XLogP-0.90
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
azane;2-methoxyethyl benzoate
CID 174560204
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
3-benzoyloxypropanoic acid
CID 21263483
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-(methylamino)ethyl benzoate
CID 158644589
potassium hydroxymethyl benzoate
CID 22993318
potassium 3-benzoyloxypropyl(trifluoro)boranuide
CID 23672352

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate?
The IUPAC name of 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate (CID 164747776) is 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate.
What is the SMILES notation for 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate?
The canonical SMILES for 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate is O=C(CC(=O)C(=O)[O-])OCCOC(=O)c1ccccc1.
What is the InChIKey of 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate?
The InChIKey is PYKRHIPWYXKBOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O7/c14-10(12(16)17)8-11(15)19-6-7-20-13(18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/p-1.
What are the key properties of 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate?
4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate has a molecular weight of 279.22 g/mol, XLogP of -0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzoyloxyethoxy)-2,4-dioxobutanoate is sourced from PubChem (CID 164747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).