4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one

C8H11BrO3 — CID 14977659

IUPAC4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one
SMILESCCC1OC(OC)C=C(Br)C1=O
InChIInChI=1S/C8H11BrO3/c1-3-6-8(10)5(9)4-7(11-2)12-6/h4,6-7H,3H2,1-2H3
InChIKeyUJSKYGJHYIVHCH-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.62
Rot. Bonds2

About 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one

4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one (PubChem CID 14977659) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one.

Molecular Properties

Compound Name4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one
PubChem CID14977659
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one
SMILESCCC1OC(OC)C=C(Br)C1=O
InChIInChI=1S/C8H11BrO3/c1-3-6-8(10)5(9)4-7(11-2)12-6/h4,6-7H,3H2,1-2H3
InChIKeyUJSKYGJHYIVHCH-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one?
The IUPAC name of 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one (CID 14977659) is 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one.
What is the SMILES notation for 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one?
The canonical SMILES for 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one is CCC1OC(OC)C=C(Br)C1=O.
What is the InChIKey of 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one?
The InChIKey is UJSKYGJHYIVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-3-6-8(10)5(9)4-7(11-2)12-6/h4,6-7H,3H2,1-2H3.
What are the key properties of 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one?
4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one has a molecular weight of 235.08 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-ethyl-2-methoxy-2H-pyran-5-one is sourced from PubChem (CID 14977659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).