ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate

C11H16O3 — CID 88984807

IUPACethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
SMILESC=C1CCCC(CC(=O)OCC)C1=O
InChIInChI=1S/C11H16O3/c1-3-14-10(12)7-9-6-4-5-8(2)11(9)13/h9H,2-7H2,1H3
InChIKeyRUQHCOTUPVUONN-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate

ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate (PubChem CID 88984807) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
PubChem CID88984807
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
SMILESC=C1CCCC(CC(=O)OCC)C1=O
InChIInChI=1S/C11H16O3/c1-3-14-10(12)7-9-6-4-5-8(2)11(9)13/h9H,2-7H2,1H3
InChIKeyRUQHCOTUPVUONN-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 2-(3-methylidene-2-oxocyclohexyl)acetate?
The IUPAC name of ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate (CID 88984807) is ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate is C=C1CCCC(CC(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate?
The InChIKey is RUQHCOTUPVUONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-10(12)7-9-6-4-5-8(2)11(9)13/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate?
ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate is sourced from PubChem (CID 88984807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).