ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate

C14H20O5 — CID 21276347

IUPACethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(C(=O)C(C)(C)C)C(=O)C1
InChIInChI=1S/C14H20O5/c1-5-19-13(18)8-6-9(15)11(10(16)7-8)12(17)14(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyQDDPKHPGDSXUMD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.33
Rot. Bonds3

About ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate

ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 21276347) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID21276347
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(C(=O)C(C)(C)C)C(=O)C1
InChIInChI=1S/C14H20O5/c1-5-19-13(18)8-6-9(15)11(10(16)7-8)12(17)14(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyQDDPKHPGDSXUMD-UHFFFAOYSA-N
XLogP1.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate
CID 144829544
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027
ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 143769364
ethyl 4-[[tert-butyl(dimethyl)silyl]oxy-cyclopropylmethylidene]-3,5-dioxocyclohexane-1-carboxylate
CID 91741927
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate (CID 21276347) is ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CC(=O)C(C(=O)C(C)(C)C)C(=O)C1.
What is the InChIKey of ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is QDDPKHPGDSXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-19-13(18)8-6-9(15)11(10(16)7-8)12(17)14(2,3)4/h8,11H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate?
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 21276347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).