ethyl 4-cyclopropyl-2,4-dioxobutanoate

C9H12O4 — CID 16779961

IUPACethyl 4-cyclopropyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3
InChIKeyMHKXVJFDESXWFH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.49
Rot. Bonds5

About ethyl 4-cyclopropyl-2,4-dioxobutanoate

ethyl 4-cyclopropyl-2,4-dioxobutanoate (PubChem CID 16779961) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2,4-dioxobutanoate
PubChem CID16779961
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 4-cyclopropyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3
InChIKeyMHKXVJFDESXWFH-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-cyclopropyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-cyclopropyl-2,4-dioxobutanoate (CID 16779961) is ethyl 4-cyclopropyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-cyclopropyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-cyclopropyl-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2,4-dioxobutanoate?
The InChIKey is MHKXVJFDESXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-cyclopropyl-2,4-dioxobutanoate?
ethyl 4-cyclopropyl-2,4-dioxobutanoate has a molecular weight of 184.19 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2,4-dioxobutanoate is sourced from PubChem (CID 16779961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).