ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate

C11H18O4 — CID 54059575

IUPACethyl 4-ethyl-4-methyl-2,3-dioxohexanoate
SMILESCCOC(=O)C(=O)C(=O)C(C)(CC)CC
InChIInChI=1S/C11H18O4/c1-5-11(4,6-2)9(13)8(12)10(14)15-7-3/h5-7H2,1-4H3
InChIKeyLYSADYAEPGCUGD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds6

About ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate

ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate (PubChem CID 54059575) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-4-methyl-2,3-dioxohexanoate
PubChem CID54059575
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 4-ethyl-4-methyl-2,3-dioxohexanoate
SMILESCCOC(=O)C(=O)C(=O)C(C)(CC)CC
InChIInChI=1S/C11H18O4/c1-5-11(4,6-2)9(13)8(12)10(14)15-7-3/h5-7H2,1-4H3
InChIKeyLYSADYAEPGCUGD-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
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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Related Compounds

Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
CID 227353
Ethyl 5,5-dimethyl-2,4-dioxohexanoate
CID 83403
Ethyl 4-methyl-3-oxohexanoate
CID 13250489
Ethyl 2-acetyl-3-oxohexanoate
CID 44670
Ethyl 1-methyl-beta-oxocyclopropanepropanoate
CID 10866760
Ethyl 1-acetylcyclopentane-1-carboxylate
CID 13050135
Ethyl 5,5-dimethyl-3-oxohexanoate
CID 228441
Ethyl 2-acetyl-2-methyl-5-oxohexanoate
CID 10910891
Ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
Triethyl 1,1,1-pentanetricarboxylate
CID 12549956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate?
The IUPAC name of ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate (CID 54059575) is ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate.
What is the SMILES notation for ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate?
The canonical SMILES for ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate is CCOC(=O)C(=O)C(=O)C(C)(CC)CC.
What is the InChIKey of ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate?
The InChIKey is LYSADYAEPGCUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-11(4,6-2)9(13)8(12)10(14)15-7-3/h5-7H2,1-4H3.
What are the key properties of ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate?
ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate is sourced from PubChem (CID 54059575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).