ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate

C12H20O4 — CID 11218435

IUPACethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)(C)C(C)=O
InChIInChI=1S/C12H20O4/c1-7-16-10(15)12(5,6)9(14)11(3,4)8(2)13/h7H2,1-6H3
InChIKeyKJXKIYFSERLIKB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate

ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate (PubChem CID 11218435) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate
PubChem CID11218435
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)(C)C(C)=O
InChIInChI=1S/C12H20O4/c1-7-16-10(15)12(5,6)9(14)11(3,4)8(2)13/h7H2,1-6H3
InChIKeyKJXKIYFSERLIKB-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate?
The IUPAC name of ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate (CID 11218435) is ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate.
What is the SMILES notation for ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate?
The canonical SMILES for ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate is CCOC(=O)C(C)(C)C(=O)C(C)(C)C(C)=O.
What is the InChIKey of ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate?
The InChIKey is KJXKIYFSERLIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-16-10(15)12(5,6)9(14)11(3,4)8(2)13/h7H2,1-6H3.
What are the key properties of ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate?
ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate is sourced from PubChem (CID 11218435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).