2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate

C24H24O8 — CID 19873351

IUPAC2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
SMILESCC(=O)/C(OC(=O)c1ccccc1)=C(/C)O.CC(=O)C(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/2C12H12O4/c2*1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3;3-7,11H,1-2H3/b11-8+;
InChIKeyBWUGMVZFNJTQEX-YGCVIUNWSA-N
MW440.45 g/mol
LogP3.61
Rot. Bonds7

About 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate

2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate (PubChem CID 19873351) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate.

Molecular Properties

Compound Name2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
PubChem CID19873351
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Name2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
SMILESCC(=O)/C(OC(=O)c1ccccc1)=C(/C)O.CC(=O)C(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/2C12H12O4/c2*1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3;3-7,11H,1-2H3/b11-8+;
InChIKeyBWUGMVZFNJTQEX-YGCVIUNWSA-N
XLogP3.61
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate with MolForge

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Related Compounds

(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
2-benzoyloxy-3-methylbut-3-enoic acid
CID 10922026
CID 162308474
CID 162308474
[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate
CID 67914490
iron;2-oxopropanoyl benzoate
CID 174449626
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
3-oxobut-1-en-2-yl benzoate
CID 12671077
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate?
The IUPAC name of 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate (CID 19873351) is 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate.
What is the SMILES notation for 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate?
The canonical SMILES for 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate is CC(=O)/C(OC(=O)c1ccccc1)=C(/C)O.CC(=O)C(OC(=O)c1ccccc1)C(C)=O.
What is the InChIKey of 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate?
The InChIKey is BWUGMVZFNJTQEX-YGCVIUNWSA-N. The full InChI is InChI=1S/2C12H12O4/c2*1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3;3-7,11H,1-2H3/b11-8+;.
What are the key properties of 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate?
2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate has a molecular weight of 440.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate is sourced from PubChem (CID 19873351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).