3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one

C9H10O4 — CID 20579588

IUPAC3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one
SMILESC=CCc1oc(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,1,3,5H2
InChIKeyHKDBVVPFYRLFMJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.57
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one (PubChem CID 20579588) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one
PubChem CID20579588
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one
SMILESC=CCc1oc(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,1,3,5H2
InChIKeyHKDBVVPFYRLFMJ-UHFFFAOYSA-N
XLogP0.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one (CID 20579588) is 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one is C=CCc1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one?
The InChIKey is HKDBVVPFYRLFMJ-UHFFFAOYSA-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,1,3,5H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-prop-2-enylpyran-4-one has a molecular weight of 182.17 g/mol, XLogP of 0.57, 3 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-prop-2-enylpyran-4-one is sourced from PubChem (CID 20579588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).