3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one

C9H10O4 — CID 87986281

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
SMILESC/C=C/c1oc(CO)cc(=O)c1O
InChIInChI=1S/C9H10O4/c1-2-3-8-9(12)7(11)4-6(5-10)13-8/h2-4,10,12H,5H2,1H3/b3-2+
InChIKeyMKLIFIVLVIFYIO-NSCUHMNNSA-N
MW182.17 g/mol
LogP0.87
Rot. Bonds2

About 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one (PubChem CID 87986281) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
PubChem CID87986281
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
SMILESC/C=C/c1oc(CO)cc(=O)c1O
InChIInChI=1S/C9H10O4/c1-2-3-8-9(12)7(11)4-6(5-10)13-8/h2-4,10,12H,5H2,1H3/b3-2+
InChIKeyMKLIFIVLVIFYIO-NSCUHMNNSA-N
XLogP0.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one (CID 87986281) is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one is C/C=C/c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one?
The InChIKey is MKLIFIVLVIFYIO-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-3-8-9(12)7(11)4-6(5-10)13-8/h2-4,10,12H,5H2,1H3/b3-2+.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one has a molecular weight of 182.17 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one is sourced from PubChem (CID 87986281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).