3-(1-hydroxyethyl)-6-methylpyran-2,4-dione

C8H10O4 — CID 130031710

IUPAC3-(1-hydroxyethyl)-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(C)O)C(=O)O1
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,5,7,9H,1-2H3
InChIKeyNQUOVCCVPYZAHC-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.01
Rot. Bonds1

About 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione

3-(1-hydroxyethyl)-6-methylpyran-2,4-dione (PubChem CID 130031710) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-6-methylpyran-2,4-dione
PubChem CID130031710
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-(1-hydroxyethyl)-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(C)O)C(=O)O1
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,5,7,9H,1-2H3
InChIKeyNQUOVCCVPYZAHC-UHFFFAOYSA-N
XLogP0.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione?
The IUPAC name of 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione (CID 130031710) is 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione?
The canonical SMILES for 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione is CC1=CC(=O)C(C(C)O)C(=O)O1.
What is the InChIKey of 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione?
The InChIKey is NQUOVCCVPYZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,5,7,9H,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione?
3-(1-hydroxyethyl)-6-methylpyran-2,4-dione has a molecular weight of 170.16 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-6-methylpyran-2,4-dione is sourced from PubChem (CID 130031710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).