5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one

C9H12O4 — CID 14077395

IUPAC5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1CCO
InChIInChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3
InChIKeyDEBQSJUOQKVEJG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.49
Rot. Bonds3

About 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one

5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one (PubChem CID 14077395) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one
PubChem CID14077395
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1CCO
InChIInChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3
InChIKeyDEBQSJUOQKVEJG-UHFFFAOYSA-N
XLogP0.49
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one (CID 14077395) is 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one is COc1cc(=O)oc(C)c1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one?
The InChIKey is DEBQSJUOQKVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3.
What are the key properties of 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one?
5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 14077395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).