bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate

C12H16O9 — CID 175109987

IUPACbis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate
SMILESCC=C1C=C(C(=O)OC(O)CO)OC1C(=O)OC(O)CO
InChIInChI=1S/C12H16O9/c1-2-6-3-7(11(17)20-8(15)4-13)19-10(6)12(18)21-9(16)5-14/h2-3,8-10,13-16H,4-5H2,1H3
InChIKeyCPYONZVWGQBTHR-UHFFFAOYSA-N
MW304.25 g/mol
LogP-2.08
Rot. Bonds6

About bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate

bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate (PubChem CID 175109987) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate
PubChem CID175109987
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Namebis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate
SMILESCC=C1C=C(C(=O)OC(O)CO)OC1C(=O)OC(O)CO
InChIInChI=1S/C12H16O9/c1-2-6-3-7(11(17)20-8(15)4-13)19-10(6)12(18)21-9(16)5-14/h2-3,8-10,13-16H,4-5H2,1H3
InChIKeyCPYONZVWGQBTHR-UHFFFAOYSA-N
XLogP-2.08
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate?
The IUPAC name of bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate (CID 175109987) is bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate.
What is the SMILES notation for bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate?
The canonical SMILES for bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate is CC=C1C=C(C(=O)OC(O)CO)OC1C(=O)OC(O)CO.
What is the InChIKey of bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate?
The InChIKey is CPYONZVWGQBTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O9/c1-2-6-3-7(11(17)20-8(15)4-13)19-10(6)12(18)21-9(16)5-14/h2-3,8-10,13-16H,4-5H2,1H3.
What are the key properties of bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate?
bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate has a molecular weight of 304.25 g/mol, XLogP of -2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate is sourced from PubChem (CID 175109987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).