4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one

C9H10O3 — CID 54714466

IUPAC4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one
SMILESC=CCc1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,5,10H,1,4H2,2H3
InChIKeyKIMUOIMRCXPXNZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.38
Rot. Bonds2

About 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one

4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one (PubChem CID 54714466) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one
PubChem CID54714466
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one
SMILESC=CCc1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,5,10H,1,4H2,2H3
InChIKeyKIMUOIMRCXPXNZ-UHFFFAOYSA-N
XLogP1.38
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one (CID 54714466) is 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one is C=CCc1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one?
The InChIKey is KIMUOIMRCXPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,5,10H,1,4H2,2H3.
What are the key properties of 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one?
4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one has a molecular weight of 166.18 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-prop-2-enylpyran-2-one is sourced from PubChem (CID 54714466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).