6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one

C10H14O4 — CID 52920587

IUPAC6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one
SMILESCOc1cc(C(C)C(C)O)oc(=O)c1
InChIInChI=1S/C10H14O4/c1-6(7(2)11)9-4-8(13-3)5-10(12)14-9/h4-7,11H,1-3H3
InChIKeyYHUYXKZLGRZKAJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.13
Rot. Bonds3

About 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one

6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one (PubChem CID 52920587) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one
PubChem CID52920587
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one
SMILESCOc1cc(C(C)C(C)O)oc(=O)c1
InChIInChI=1S/C10H14O4/c1-6(7(2)11)9-4-8(13-3)5-10(12)14-9/h4-7,11H,1-3H3
InChIKeyYHUYXKZLGRZKAJ-UHFFFAOYSA-N
XLogP1.13
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one?
The IUPAC name of 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one (CID 52920587) is 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one is COc1cc(C(C)C(C)O)oc(=O)c1.
What is the InChIKey of 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one?
The InChIKey is YHUYXKZLGRZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(7(2)11)9-4-8(13-3)5-10(12)14-9/h4-7,11H,1-3H3.
What are the key properties of 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one?
6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one is sourced from PubChem (CID 52920587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).