ethyl 2-(butoxymethylidene)-3-oxobutanoate

C11H18O4 — CID 71429406

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

About ethyl 2-(butoxymethylidene)-3-oxobutanoate

ethyl 2-(butoxymethylidene)-3-oxobutanoate (PubChem CID 71429406) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(butoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(butoxymethylidene)-3-oxobutanoate
PubChem CID71429406
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(butoxymethylidene)-3-oxobutanoate
SMILESCCCCOC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-6-7-14-8-10(9(3)12)11(13)15-5-2/h8H,4-7H2,1-3H3
InChIKeyROWAYRMNXWRGEB-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': 'Aliphatic_long_chain', '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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Related Compounds

dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
ethyl 2-acetylhept-2-enoate
CID 72741409
2-(butoxymethylidene)propanedioic acid
CID 149150850
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 4-butoxy-2-oxobut-3-enoate
CID 86213496
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
ethyl (E)-2-acetylnon-2-en-4-ynoate
CID 102313886
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxymethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 2-(butoxymethylidene)-3-oxobutanoate (CID 71429406) is ethyl 2-(butoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(butoxymethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(butoxymethylidene)-3-oxobutanoate is CCCCOC=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(butoxymethylidene)-3-oxobutanoate?
The InChIKey is ROWAYRMNXWRGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-7-14-8-10(9(3)12)11(13)15-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(butoxymethylidene)-3-oxobutanoate?
ethyl 2-(butoxymethylidene)-3-oxobutanoate 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-(butoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 71429406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).