ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate

C14H18O4 — CID 57182313

IUPACethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate
SMILESCCOC(=O)C(=O)C(=O)CC1=CCC2C1C2(C)C
InChIInChI=1S/C14H18O4/c1-4-18-13(17)12(16)10(15)7-8-5-6-9-11(8)14(9,2)3/h5,9,11H,4,6-7H2,1-3H3
InChIKeyWGYBJHRTURLFEJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.68
Rot. Bonds5

About ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate

ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate (PubChem CID 57182313) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate
PubChem CID57182313
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate
SMILESCCOC(=O)C(=O)C(=O)CC1=CCC2C1C2(C)C
InChIInChI=1S/C14H18O4/c1-4-18-13(17)12(16)10(15)7-8-5-6-9-11(8)14(9,2)3/h5,9,11H,4,6-7H2,1-3H3
InChIKeyWGYBJHRTURLFEJ-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
CID 162843176
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
CID 67469685
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate
CID 54612896
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 69246872
acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
CID 124528714
ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
CID 23143526
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate?
The IUPAC name of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate (CID 57182313) is ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate.
What is the SMILES notation for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate?
The canonical SMILES for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate is CCOC(=O)C(=O)C(=O)CC1=CCC2C1C2(C)C.
What is the InChIKey of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate?
The InChIKey is WGYBJHRTURLFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-18-13(17)12(16)10(15)7-8-5-6-9-11(8)14(9,2)3/h5,9,11H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate?
ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate has a molecular weight of 250.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate is sourced from PubChem (CID 57182313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).