4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one

C8H12O4 — CID 58361815

IUPAC4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one
SMILESCOC(C)C1CC(O)=CC(=O)O1
InChIInChI=1S/C8H12O4/c1-5(11-2)7-3-6(9)4-8(10)12-7/h4-5,7,9H,3H2,1-2H3
InChIKeyZMUWMJIXWFEKTO-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

About 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one

4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one (PubChem CID 58361815) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one
PubChem CID58361815
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one
SMILESCOC(C)C1CC(O)=CC(=O)O1
InChIInChI=1S/C8H12O4/c1-5(11-2)7-3-6(9)4-8(10)12-7/h4-5,7,9H,3H2,1-2H3
InChIKeyZMUWMJIXWFEKTO-UHFFFAOYSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one (CID 58361815) is 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one is COC(C)C1CC(O)=CC(=O)O1.
What is the InChIKey of 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one?
The InChIKey is ZMUWMJIXWFEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(11-2)7-3-6(9)4-8(10)12-7/h4-5,7,9H,3H2,1-2H3.
What are the key properties of 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one has a molecular weight of 172.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1-methoxyethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 58361815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).