phenyl 2,3-dioxobutanoate

C10H8O4 — CID 125499632

IUPACphenyl 2,3-dioxobutanoate
SMILESCC(=O)C(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C10H8O4/c1-7(11)9(12)10(13)14-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFOOLRHDDVJRBJS-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.75
Rot. Bonds3

About phenyl 2,3-dioxobutanoate

phenyl 2,3-dioxobutanoate (PubChem CID 125499632) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is phenyl 2,3-dioxobutanoate.

Molecular Properties

Compound Namephenyl 2,3-dioxobutanoate
PubChem CID125499632
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Namephenyl 2,3-dioxobutanoate
SMILESCC(=O)C(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C10H8O4/c1-7(11)9(12)10(13)14-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFOOLRHDDVJRBJS-UHFFFAOYSA-N
XLogP0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 162013592
CID 91296583
CID 91296583
2-O-chloro 1-O-phenyl oxalate
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CID 90936233
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
CID 129228349
phenyl acetate;hydroiodide
CID 172788123
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
sodium;hydride;phenyl acetate
CID 159991718
diphenyl carbonate;ethane;molecular iodine
CID 159087497
lithium;hydride;phenyl acetate
CID 173276859
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-dioxobutanoate?
The IUPAC name of phenyl 2,3-dioxobutanoate (CID 125499632) is phenyl 2,3-dioxobutanoate.
What is the SMILES notation for phenyl 2,3-dioxobutanoate?
The canonical SMILES for phenyl 2,3-dioxobutanoate is CC(=O)C(=O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2,3-dioxobutanoate?
The InChIKey is FOOLRHDDVJRBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-7(11)9(12)10(13)14-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of phenyl 2,3-dioxobutanoate?
phenyl 2,3-dioxobutanoate has a molecular weight of 192.17 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3-dioxobutanoate is sourced from PubChem (CID 125499632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).