ethyl 3,3-dimethyl-2,5-dioxohexanoate

C10H16O4 — CID 13226794

IUPACethyl 3,3-dimethyl-2,5-dioxohexanoate
SMILESCCOC(=O)C(=O)C(C)(C)CC(C)=O
InChIInChI=1S/C10H16O4/c1-5-14-9(13)8(12)10(3,4)6-7(2)11/h5-6H2,1-4H3
InChIKeyAIYRDFDWUOJQQN-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds5

About ethyl 3,3-dimethyl-2,5-dioxohexanoate

ethyl 3,3-dimethyl-2,5-dioxohexanoate (PubChem CID 13226794) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2,5-dioxohexanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2,5-dioxohexanoate
PubChem CID13226794
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3,3-dimethyl-2,5-dioxohexanoate
SMILESCCOC(=O)C(=O)C(C)(C)CC(C)=O
InChIInChI=1S/C10H16O4/c1-5-14-9(13)8(12)10(3,4)6-7(2)11/h5-6H2,1-4H3
InChIKeyAIYRDFDWUOJQQN-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2,5-dioxohexanoate?
The IUPAC name of ethyl 3,3-dimethyl-2,5-dioxohexanoate (CID 13226794) is ethyl 3,3-dimethyl-2,5-dioxohexanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2,5-dioxohexanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2,5-dioxohexanoate is CCOC(=O)C(=O)C(C)(C)CC(C)=O.
What is the InChIKey of ethyl 3,3-dimethyl-2,5-dioxohexanoate?
The InChIKey is AIYRDFDWUOJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-14-9(13)8(12)10(3,4)6-7(2)11/h5-6H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2,5-dioxohexanoate?
ethyl 3,3-dimethyl-2,5-dioxohexanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2,5-dioxohexanoate is sourced from PubChem (CID 13226794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).