ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate

C11H18O4 — CID 175856587

IUPACethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)CC)=C(C)OCC
InChIInChI=1S/C11H18O4/c1-5-9(12)10(8(4)14-6-2)11(13)15-7-3/h5-7H2,1-4H3
InChIKeyCSUQWYRWLFAIOG-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds6

About ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate

ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate (PubChem CID 175856587) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
PubChem CID175856587
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)CC)=C(C)OCC
InChIInChI=1S/C11H18O4/c1-5-9(12)10(8(4)14-6-2)11(13)15-7-3/h5-7H2,1-4H3
InChIKeyCSUQWYRWLFAIOG-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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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Related Compounds

(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
CID 54690084
methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
CID 58781562
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
CID 88654960
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
ethyl 2-oxoheptanoate
CID 11745091
ethyl (Z)-2-(cyclopropanecarbonyl)-3-methoxybut-2-enoate
CID 66901539
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate?
The IUPAC name of ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate (CID 175856587) is ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate?
The canonical SMILES for ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate is CCOC(=O)C(C(=O)CC)=C(C)OCC.
What is the InChIKey of ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate?
The InChIKey is CSUQWYRWLFAIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(12)10(8(4)14-6-2)11(13)15-7-3/h5-7H2,1-4H3.
What are the key properties of ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate?
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate is sourced from PubChem (CID 175856587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).