ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate

C11H18O4 — CID 18520530

IUPACethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate
SMILESCCO/C=C(/C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C11H18O4/c1-5-14-7-9(10(12)8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQBQOFGAGRMJUSR-VQHVLOKHSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate

ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate (PubChem CID 18520530) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate
PubChem CID18520530
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate
SMILESCCO/C=C(/C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C11H18O4/c1-5-14-7-9(10(12)8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQBQOFGAGRMJUSR-VQHVLOKHSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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 (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate (CID 18520530) is ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate is CCO/C=C(/C(=O)OCC)C(=O)C(C)C.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate?
The InChIKey is QBQOFGAGRMJUSR-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-14-7-9(10(12)8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate?
ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 18520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).