ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate

C12H16O5 — CID 101066217

IUPACethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C12H16O5/c1-3-5-6-8-9(7-10(13)16-4-2)17-12(15)11(8)14/h7,14H,3-6H2,1-2H3/b9-7-
InChIKeyNXNAYPMOHHEFCW-CLFYSBASSA-N
MW240.25 g/mol
LogP1.99
Rot. Bonds5

About ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate

ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (PubChem CID 101066217) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
PubChem CID101066217
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C12H16O5/c1-3-5-6-8-9(7-10(13)16-4-2)17-12(15)11(8)14/h7,14H,3-6H2,1-2H3/b9-7-
InChIKeyNXNAYPMOHHEFCW-CLFYSBASSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one
CID 102367318
(+/-)-Pyrenocine Q
CID 134143324
6-(1-Hydroxypentyl)-4-methoxy-3-methylpyran-2-one
CID 163011882
Cytospone E
CID 170988452
Cytospone C
CID 170990720
ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate
CID 54695781
Ethyl 3-hydroxy-2-oxo-4,5-dihydrocyclopenta[b]furan-6-carboxylate
CID 54703114
ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
CID 101415785
ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
CID 101415787
(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione
CID 44552364
ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate
CID 100986185
(r)-6-(1-Hydroxypentyl)-4-methoxy-5-methyl-2h-pyran-2-one
CID 172676199

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (CID 101066217) is ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is CCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The InChIKey is NXNAYPMOHHEFCW-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-5-6-8-9(7-10(13)16-4-2)17-12(15)11(8)14/h7,14H,3-6H2,1-2H3/b9-7-.
What are the key properties of ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate has a molecular weight of 240.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 101066217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).