ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate

C12H16O4 — CID 70475933

IUPACethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate
SMILESCCOC(=O)C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H16O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h5H,4,6-7H2,1-3H3
InChIKeyPLQVFJVZQAMOIF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds2

About ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate

ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate (PubChem CID 70475933) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate
PubChem CID70475933
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate
SMILESCCOC(=O)C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H16O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h5H,4,6-7H2,1-3H3
InChIKeyPLQVFJVZQAMOIF-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate?
The IUPAC name of ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate (CID 70475933) is ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate is CCOC(=O)C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate?
The InChIKey is PLQVFJVZQAMOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate?
ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate is sourced from PubChem (CID 70475933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).