5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one

C11H14O4 — CID 75291526

IUPAC5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1C=CC(C)O
InChIInChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3
InChIKeyPQGNXUDEWINQQV-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.35
Rot. Bonds3

About 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one

5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one (PubChem CID 75291526) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one
PubChem CID75291526
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1C=CC(C)O
InChIInChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3
InChIKeyPQGNXUDEWINQQV-UHFFFAOYSA-N
XLogP1.35
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one (CID 75291526) is 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one is COc1cc(=O)oc(C)c1C=CC(C)O.
What is the InChIKey of 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one?
The InChIKey is PQGNXUDEWINQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3.
What are the key properties of 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one?
5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 75291526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).