tert-butyl 2,3-dioxopent-4-enoate

C9H12O4 — CID 10631334

IUPACtert-butyl 2,3-dioxopent-4-enoate
SMILESC=CC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H12O4/c1-5-6(10)7(11)8(12)13-9(2,3)4/h5H,1H2,2-4H3
InChIKeyXPATXGOQSXUXHZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds3

About tert-butyl 2,3-dioxopent-4-enoate

tert-butyl 2,3-dioxopent-4-enoate (PubChem CID 10631334) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is tert-butyl 2,3-dioxopent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxopent-4-enoate
PubChem CID10631334
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nametert-butyl 2,3-dioxopent-4-enoate
SMILESC=CC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H12O4/c1-5-6(10)7(11)8(12)13-9(2,3)4/h5H,1H2,2-4H3
InChIKeyXPATXGOQSXUXHZ-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dioxopent-4-enoate?
The IUPAC name of tert-butyl 2,3-dioxopent-4-enoate (CID 10631334) is tert-butyl 2,3-dioxopent-4-enoate.
What is the SMILES notation for tert-butyl 2,3-dioxopent-4-enoate?
The canonical SMILES for tert-butyl 2,3-dioxopent-4-enoate is C=CC(=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dioxopent-4-enoate?
The InChIKey is XPATXGOQSXUXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(10)7(11)8(12)13-9(2,3)4/h5H,1H2,2-4H3.
What are the key properties of tert-butyl 2,3-dioxopent-4-enoate?
tert-butyl 2,3-dioxopent-4-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxopent-4-enoate is sourced from PubChem (CID 10631334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).