(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one

C11H16O4 — CID 146682549

IUPAC(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one
SMILESCCCC1=C/C(=C\[C@H](O)[C@@H](C)O)OC1=O
InChIInChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6+/t7-,10+/m1/s1
InChIKeyUBKACRCUIDSXLA-YVMCYVBKSA-N
MW212.24 g/mol
LogP0.90
Rot. Bonds4

About (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one

(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one (PubChem CID 146682549) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one.

Molecular Properties

Compound Name(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one
PubChem CID146682549
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one
SMILESCCCC1=C/C(=C\[C@H](O)[C@@H](C)O)OC1=O
InChIInChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6+/t7-,10+/m1/s1
InChIKeyUBKACRCUIDSXLA-YVMCYVBKSA-N
XLogP0.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one?
The IUPAC name of (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one (CID 146682549) is (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one.
What is the SMILES notation for (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one?
The canonical SMILES for (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one is CCCC1=C/C(=C\[C@H](O)[C@@H](C)O)OC1=O.
What is the InChIKey of (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one?
The InChIKey is UBKACRCUIDSXLA-YVMCYVBKSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6+/t7-,10+/m1/s1.
What are the key properties of (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one?
(5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one has a molecular weight of 212.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one is sourced from PubChem (CID 146682549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).