ethyl 2-(ethoxymethylidene)-3-oxohexanoate

C11H18O4 — CID 3359484

IUPACethyl 2-(ethoxymethylidene)-3-oxohexanoate
SMILESCCCC(=O)C(=COCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-10(12)9(8-14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3
InChIKeyLECIVGGFOMFFFQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds7

About ethyl 2-(ethoxymethylidene)-3-oxohexanoate

ethyl 2-(ethoxymethylidene)-3-oxohexanoate (PubChem CID 3359484) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-3-oxohexanoate
PubChem CID3359484
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(ethoxymethylidene)-3-oxohexanoate
SMILESCCCC(=O)C(=COCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-10(12)9(8-14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3
InChIKeyLECIVGGFOMFFFQ-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(ethoxymethylidene)-3-oxohexanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-3-oxohexanoate (CID 3359484) is ethyl 2-(ethoxymethylidene)-3-oxohexanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-3-oxohexanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-3-oxohexanoate is CCCC(=O)C(=COCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-3-oxohexanoate?
The InChIKey is LECIVGGFOMFFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-10(12)9(8-14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-3-oxohexanoate?
ethyl 2-(ethoxymethylidene)-3-oxohexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-3-oxohexanoate is sourced from PubChem (CID 3359484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).