5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one

C10H12O3 — CID 10773703

IUPAC5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one
SMILESCCC1OC1c1ccc(=O)oc1C
InChIInChI=1S/C10H12O3/c1-3-8-10(13-8)7-4-5-9(11)12-6(7)2/h4-5,8,10H,3H2,1-2H3
InChIKeyYTNGLQLQPPYEAT-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.80
Rot. Bonds2

About 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one

5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one (PubChem CID 10773703) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one.

Molecular Properties

Compound Name5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one
PubChem CID10773703
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one
SMILESCCC1OC1c1ccc(=O)oc1C
InChIInChI=1S/C10H12O3/c1-3-8-10(13-8)7-4-5-9(11)12-6(7)2/h4-5,8,10H,3H2,1-2H3
InChIKeyYTNGLQLQPPYEAT-UHFFFAOYSA-N
XLogP1.80
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one?
The IUPAC name of 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one (CID 10773703) is 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one.
What is the SMILES notation for 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one?
The canonical SMILES for 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one is CCC1OC1c1ccc(=O)oc1C.
What is the InChIKey of 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one?
The InChIKey is YTNGLQLQPPYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-8-10(13-8)7-4-5-9(11)12-6(7)2/h4-5,8,10H,3H2,1-2H3.
What are the key properties of 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one?
5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyloxiran-2-yl)-6-methylpyran-2-one is sourced from PubChem (CID 10773703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).