ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate

C21H34O5 — CID 19991590

IUPACethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate
SMILESCCCCCCCCCC/C(=C\CCC1=CC(=O)OC1O)C(=O)OCC
InChIInChI=1S/C21H34O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h14,16,21,24H,3-13,15H2,1-2H3/b17-14+
InChIKeyNGCNPNNCAOZLLC-SAPNQHFASA-N
MW366.50 g/mol
LogP4.59
Rot. Bonds14

About ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate

ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate (PubChem CID 19991590) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate
PubChem CID19991590
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate
SMILESCCCCCCCCCC/C(=C\CCC1=CC(=O)OC1O)C(=O)OCC
InChIInChI=1S/C21H34O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h14,16,21,24H,3-13,15H2,1-2H3/b17-14+
InChIKeyNGCNPNNCAOZLLC-SAPNQHFASA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.59
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 (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate?
The IUPAC name of ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate (CID 19991590) is ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate.
What is the SMILES notation for ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate?
The canonical SMILES for ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate is CCCCCCCCCC/C(=C\CCC1=CC(=O)OC1O)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate?
The InChIKey is NGCNPNNCAOZLLC-SAPNQHFASA-N. The full InChI is InChI=1S/C21H34O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h14,16,21,24H,3-13,15H2,1-2H3/b17-14+.
What are the key properties of ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate?
ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate has a molecular weight of 366.50 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]dodecanoate is sourced from PubChem (CID 19991590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).