ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate

C9H10O4 — CID 11480829

IUPACethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=C(C)C(=O)O1
InChIInChI=1S/C9H10O4/c1-3-12-8(10)5-7-4-6(2)9(11)13-7/h4-5H,3H2,1-2H3/b7-5+
InChIKeyWEFIUWKRASNRCW-FNORWQNLSA-N
MW182.17 g/mol
LogP0.94
Rot. Bonds2

About ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate

ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate (PubChem CID 11480829) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
PubChem CID11480829
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Nameethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=C(C)C(=O)O1
InChIInChI=1S/C9H10O4/c1-3-12-8(10)5-7-4-6(2)9(11)13-7/h4-5H,3H2,1-2H3/b7-5+
InChIKeyWEFIUWKRASNRCW-FNORWQNLSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate (CID 11480829) is ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate is CCOC(=O)/C=C1\C=C(C)C(=O)O1.
What is the InChIKey of ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate?
The InChIKey is WEFIUWKRASNRCW-FNORWQNLSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-12-8(10)5-7-4-6(2)9(11)13-7/h4-5H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate?
ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate has a molecular weight of 182.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 11480829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).