ethyl 5-methyl-2,4-dioxohexanoate

C9H14O4 — CID 3017501

IUPACethyl 5-methyl-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHBJPUWYQVWIKSD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.73
Rot. Bonds5

About ethyl 5-methyl-2,4-dioxohexanoate

ethyl 5-methyl-2,4-dioxohexanoate (PubChem CID 3017501) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 5-methyl-2,4-dioxohexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-2,4-dioxohexanoate
PubChem CID3017501
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 5-methyl-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHBJPUWYQVWIKSD-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.73
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 5-methyl-2,4-dioxohexanoate?
The IUPAC name of ethyl 5-methyl-2,4-dioxohexanoate (CID 3017501) is ethyl 5-methyl-2,4-dioxohexanoate.
What is the SMILES notation for ethyl 5-methyl-2,4-dioxohexanoate?
The canonical SMILES for ethyl 5-methyl-2,4-dioxohexanoate is CCOC(=O)C(=O)CC(=O)C(C)C.
What is the InChIKey of ethyl 5-methyl-2,4-dioxohexanoate?
The InChIKey is HBJPUWYQVWIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 5-methyl-2,4-dioxohexanoate?
ethyl 5-methyl-2,4-dioxohexanoate has a molecular weight of 186.21 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2,4-dioxohexanoate is sourced from PubChem (CID 3017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).