ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate

C11H16O3 — CID 11344598

IUPACethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C=C1\CC(C)CCC1=O
InChIInChI=1S/C11H16O3/c1-3-14-11(13)7-9-6-8(2)4-5-10(9)12/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyJBJHSYZRNAGEKX-VQHVLOKHSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate

ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate (PubChem CID 11344598) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate
PubChem CID11344598
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C=C1\CC(C)CCC1=O
InChIInChI=1S/C11H16O3/c1-3-14-11(13)7-9-6-8(2)4-5-10(9)12/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyJBJHSYZRNAGEKX-VQHVLOKHSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate?
The IUPAC name of ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate (CID 11344598) is ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate is CCOC(=O)/C=C1\CC(C)CCC1=O.
What is the InChIKey of ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate?
The InChIKey is JBJHSYZRNAGEKX-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11(13)7-9-6-8(2)4-5-10(9)12/h7-8H,3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate?
ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate is sourced from PubChem (CID 11344598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).