ethyl 2-methyl-3,4-dioxohexanoate

C9H14O4 — CID 54254302

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

About ethyl 2-methyl-3,4-dioxohexanoate

ethyl 2-methyl-3,4-dioxohexanoate (PubChem CID 54254302) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-methyl-3,4-dioxohexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3,4-dioxohexanoate
PubChem CID54254302
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-methyl-3,4-dioxohexanoate
SMILESCCOC(=O)C(C)C(=O)C(=O)CC
InChIInChI=1S/C9H14O4/c1-4-7(10)8(11)6(3)9(12)13-5-2/h6H,4-5H2,1-3H3
InChIKeyQYXZKOLXZTWTPL-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': 'imine_one_A(321)', '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 ethyl 2-methyl-3,4-dioxohexanoate?
The IUPAC name of ethyl 2-methyl-3,4-dioxohexanoate (CID 54254302) is ethyl 2-methyl-3,4-dioxohexanoate.
What is the SMILES notation for ethyl 2-methyl-3,4-dioxohexanoate?
The canonical SMILES for ethyl 2-methyl-3,4-dioxohexanoate is CCOC(=O)C(C)C(=O)C(=O)CC.
What is the InChIKey of ethyl 2-methyl-3,4-dioxohexanoate?
The InChIKey is QYXZKOLXZTWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(10)8(11)6(3)9(12)13-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-methyl-3,4-dioxohexanoate?
ethyl 2-methyl-3,4-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 2-methyl-3,4-dioxohexanoate is sourced from PubChem (CID 54254302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).