2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one

C12H18O3 — CID 146409060

IUPAC2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one
SMILESC=CCC1(C)C=CC(=O)C(CC(C)O)O1
InChIInChI=1S/C12H18O3/c1-4-6-12(3)7-5-10(14)11(15-12)8-9(2)13/h4-5,7,9,11,13H,1,6,8H2,2-3H3
InChIKeyFVEDDEUDUYQEGJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.62
Rot. Bonds4

About 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one

2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one (PubChem CID 146409060) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one
PubChem CID146409060
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one
SMILESC=CCC1(C)C=CC(=O)C(CC(C)O)O1
InChIInChI=1S/C12H18O3/c1-4-6-12(3)7-5-10(14)11(15-12)8-9(2)13/h4-5,7,9,11,13H,1,6,8H2,2-3H3
InChIKeyFVEDDEUDUYQEGJ-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-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 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one?
The IUPAC name of 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one (CID 146409060) is 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one?
The canonical SMILES for 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one is C=CCC1(C)C=CC(=O)C(CC(C)O)O1.
What is the InChIKey of 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one?
The InChIKey is FVEDDEUDUYQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-6-12(3)7-5-10(14)11(15-12)8-9(2)13/h4-5,7,9,11,13H,1,6,8H2,2-3H3.
What are the key properties of 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one?
2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-6-methyl-6-prop-2-enylpyran-3-one is sourced from PubChem (CID 146409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).