butyl 2,3-dioxopropanoate

C7H10O4 — CID 11252149

IUPACbutyl 2,3-dioxopropanoate
SMILESCCCCOC(=O)C(=O)C=O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3
InChIKeyFJQPWTLSZCJUMR-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.10
Rot. Bonds5

About butyl 2,3-dioxopropanoate

butyl 2,3-dioxopropanoate (PubChem CID 11252149) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is butyl 2,3-dioxopropanoate.

Molecular Properties

Compound Namebutyl 2,3-dioxopropanoate
PubChem CID11252149
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namebutyl 2,3-dioxopropanoate
SMILESCCCCOC(=O)C(=O)C=O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3
InChIKeyFJQPWTLSZCJUMR-UHFFFAOYSA-N
XLogP0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of butyl 2,3-dioxopropanoate?
The IUPAC name of butyl 2,3-dioxopropanoate (CID 11252149) is butyl 2,3-dioxopropanoate.
What is the SMILES notation for butyl 2,3-dioxopropanoate?
The canonical SMILES for butyl 2,3-dioxopropanoate is CCCCOC(=O)C(=O)C=O.
What is the InChIKey of butyl 2,3-dioxopropanoate?
The InChIKey is FJQPWTLSZCJUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3.
What are the key properties of butyl 2,3-dioxopropanoate?
butyl 2,3-dioxopropanoate has a molecular weight of 158.15 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-dioxopropanoate is sourced from PubChem (CID 11252149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).