ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate

C10H12O6 — CID 16754620

IUPACethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)C1=CC(O)OC1=O
InChIInChI=1S/C10H12O6/c1-3-15-9(13)5(2)8(12)6-4-7(11)16-10(6)14/h4,7-8,11-12H,2-3H2,1H3
InChIKeyHLXFGLIUYLJERM-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.73
Rot. Bonds4

About ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate

ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate (PubChem CID 16754620) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
PubChem CID16754620
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)C1=CC(O)OC1=O
InChIInChI=1S/C10H12O6/c1-3-15-9(13)5(2)8(12)6-4-7(11)16-10(6)14/h4,7-8,11-12H,2-3H2,1H3
InChIKeyHLXFGLIUYLJERM-UHFFFAOYSA-N
XLogP-0.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate (CID 16754620) is ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)C1=CC(O)OC1=O.
What is the InChIKey of ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The InChIKey is HLXFGLIUYLJERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-15-9(13)5(2)8(12)6-4-7(11)16-10(6)14/h4,7-8,11-12H,2-3H2,1H3.
What are the key properties of ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate has a molecular weight of 228.20 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 16754620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).