ethyl 2-(ethoxymethylidene)-4-oxobutanoate

C9H14O4 — CID 174567833

IUPACethyl 2-(ethoxymethylidene)-4-oxobutanoate
SMILESCCOC=C(CC=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-7-8(5-6-10)9(11)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyMCUGIWFSFFNXGU-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

About ethyl 2-(ethoxymethylidene)-4-oxobutanoate

ethyl 2-(ethoxymethylidene)-4-oxobutanoate (PubChem CID 174567833) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4-oxobutanoate
PubChem CID174567833
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-(ethoxymethylidene)-4-oxobutanoate
SMILESCCOC=C(CC=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-7-8(5-6-10)9(11)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyMCUGIWFSFFNXGU-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
alumane;ethyl 3-oxopropanoate
CID 173333802
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
diethyl 2-(bromomethylidene)pentanedioate
CID 71342666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4-oxobutanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4-oxobutanoate (CID 174567833) is ethyl 2-(ethoxymethylidene)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4-oxobutanoate is CCOC=C(CC=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4-oxobutanoate?
The InChIKey is MCUGIWFSFFNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-7-8(5-6-10)9(11)13-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4-oxobutanoate?
ethyl 2-(ethoxymethylidene)-4-oxobutanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4-oxobutanoate is sourced from PubChem (CID 174567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).