ethyl 4-cyclobutyl-2,4-dioxobutanoate

C10H14O4 — CID 68624281

IUPACethyl 4-cyclobutyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CCC1
InChIInChI=1S/C10H14O4/c1-2-14-10(13)9(12)6-8(11)7-4-3-5-7/h7H,2-6H2,1H3
InChIKeyQHIAUQJBVQTXSM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds5

About ethyl 4-cyclobutyl-2,4-dioxobutanoate

ethyl 4-cyclobutyl-2,4-dioxobutanoate (PubChem CID 68624281) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 4-cyclobutyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclobutyl-2,4-dioxobutanoate
PubChem CID68624281
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 4-cyclobutyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CCC1
InChIInChI=1S/C10H14O4/c1-2-14-10(13)9(12)6-8(11)7-4-3-5-7/h7H,2-6H2,1H3
InChIKeyQHIAUQJBVQTXSM-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
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-cyclobutyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-cyclobutyl-2,4-dioxobutanoate (CID 68624281) is ethyl 4-cyclobutyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-cyclobutyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-cyclobutyl-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)C1CCC1.
What is the InChIKey of ethyl 4-cyclobutyl-2,4-dioxobutanoate?
The InChIKey is QHIAUQJBVQTXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-14-10(13)9(12)6-8(11)7-4-3-5-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-cyclobutyl-2,4-dioxobutanoate?
ethyl 4-cyclobutyl-2,4-dioxobutanoate has a molecular weight of 198.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclobutyl-2,4-dioxobutanoate is sourced from PubChem (CID 68624281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).