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

C14H20O5 — CID 101415781

IUPACethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-5-6-7-8-10-11(9-12(15)18-4-2)19-14(17)13(10)16/h9,16H,3-8H2,1-2H3/b11-9-
InChIKeyYUQULASLDBWTBC-LUAWRHEFSA-N
MW268.31 g/mol
LogP2.77
Rot. Bonds7

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

ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (PubChem CID 101415781) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
PubChem CID101415781
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-5-6-7-8-10-11(9-12(15)18-4-2)19-14(17)13(10)16/h9,16H,3-8H2,1-2H3/b11-9-
InChIKeyYUQULASLDBWTBC-LUAWRHEFSA-N
XLogP2.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.77
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (CID 101415781) is ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is CCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The InChIKey is YUQULASLDBWTBC-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-5-6-7-8-10-11(9-12(15)18-4-2)19-14(17)13(10)16/h9,16H,3-8H2,1-2H3/b11-9-.
What are the key properties of ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate has a molecular weight of 268.31 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 101415781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).