ethyl 3-ethyl-4,5-dioxopentanoate

C9H14O4 — CID 166091385

IUPACethyl 3-ethyl-4,5-dioxopentanoate
SMILESCCOC(=O)CC(CC)C(=O)C=O
InChIInChI=1S/C9H14O4/c1-3-7(8(11)6-10)5-9(12)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyCGZJCNFRBVHUMX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.73
Rot. Bonds6

About ethyl 3-ethyl-4,5-dioxopentanoate

ethyl 3-ethyl-4,5-dioxopentanoate (PubChem CID 166091385) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-ethyl-4,5-dioxopentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-4,5-dioxopentanoate
PubChem CID166091385
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 3-ethyl-4,5-dioxopentanoate
SMILESCCOC(=O)CC(CC)C(=O)C=O
InChIInChI=1S/C9H14O4/c1-3-7(8(11)6-10)5-9(12)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyCGZJCNFRBVHUMX-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 11172937
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4,5-dioxopentanoate?
The IUPAC name of ethyl 3-ethyl-4,5-dioxopentanoate (CID 166091385) is ethyl 3-ethyl-4,5-dioxopentanoate.
What is the SMILES notation for ethyl 3-ethyl-4,5-dioxopentanoate?
The canonical SMILES for ethyl 3-ethyl-4,5-dioxopentanoate is CCOC(=O)CC(CC)C(=O)C=O.
What is the InChIKey of ethyl 3-ethyl-4,5-dioxopentanoate?
The InChIKey is CGZJCNFRBVHUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-7(8(11)6-10)5-9(12)13-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-ethyl-4,5-dioxopentanoate?
ethyl 3-ethyl-4,5-dioxopentanoate has a molecular weight of 186.21 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4,5-dioxopentanoate is sourced from PubChem (CID 166091385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).