5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one

C10H16O4 — CID 59445939

IUPAC5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
SMILESCOCC1(C)OC(C)(C)C(O)=CC1=O
InChIInChI=1S/C10H16O4/c1-9(2)7(11)5-8(12)10(3,14-9)6-13-4/h5,11H,6H2,1-4H3
InChIKeyYWVWNSGZTYWHJE-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.21
Rot. Bonds2

About 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one

5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one (PubChem CID 59445939) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one.

Molecular Properties

Compound Name5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
PubChem CID59445939
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
SMILESCOCC1(C)OC(C)(C)C(O)=CC1=O
InChIInChI=1S/C10H16O4/c1-9(2)7(11)5-8(12)10(3,14-9)6-13-4/h5,11H,6H2,1-4H3
InChIKeyYWVWNSGZTYWHJE-UHFFFAOYSA-N
XLogP1.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The IUPAC name of 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one (CID 59445939) is 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one.
What is the SMILES notation for 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The canonical SMILES for 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one is COCC1(C)OC(C)(C)C(O)=CC1=O.
What is the InChIKey of 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The InChIKey is YWVWNSGZTYWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)7(11)5-8(12)10(3,14-9)6-13-4/h5,11H,6H2,1-4H3.
What are the key properties of 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one has a molecular weight of 200.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one is sourced from PubChem (CID 59445939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).