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

C16H24O5 — CID 101415783

IUPACethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C16H24O5/c1-3-5-6-7-8-9-10-12-13(11-14(17)20-4-2)21-16(19)15(12)18/h11,18H,3-10H2,1-2H3/b13-11-
InChIKeyNGUIOJSAMXLMTF-QBFSEMIESA-N
MW296.36 g/mol
LogP3.55
Rot. Bonds9

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

ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate (PubChem CID 101415783) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate
PubChem CID101415783
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C16H24O5/c1-3-5-6-7-8-9-10-12-13(11-14(17)20-4-2)21-16(19)15(12)18/h11,18H,3-10H2,1-2H3/b13-11-
InChIKeyNGUIOJSAMXLMTF-QBFSEMIESA-N
XLogP3.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate with MolForge

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Related Compounds

Rhodocorane G
CID 156009609
5-Butyl-6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one
CID 102367318
methyl (11Z)-3-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-4H-cyclodeca[b]furan-11-carboxylate
CID 101085404
methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
CID 101085405
ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
CID 101415785
ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate
CID 54703118
Diethoxyhydroxyoctadecenoic acid
CID 129725968
(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
CID 102045719
ethyl (2Z)-2-(3-ethyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 54697242
ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101066217
ethyl (2Z)-2-(4-hydroxy-5-oxo-3-propylfuran-2-ylidene)acetate
CID 101415780
ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415781

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate (CID 101415783) is ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate is CCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate?
The InChIKey is NGUIOJSAMXLMTF-QBFSEMIESA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-6-7-8-9-10-12-13(11-14(17)20-4-2)21-16(19)15(12)18/h11,18H,3-10H2,1-2H3/b13-11-.
What are the key properties of ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate has a molecular weight of 296.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 101415783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).