2-(chloromethyl)-5-ethoxypyran-4-one

C8H9ClO3 — CID 82063995

IUPAC2-(chloromethyl)-5-ethoxypyran-4-one
SMILESCCOc1coc(CCl)cc1=O
InChIInChI=1S/C8H9ClO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4H2,1H3
InChIKeyUKIFEYKCHHDXMP-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.78
Rot. Bonds3

About 2-(chloromethyl)-5-ethoxypyran-4-one

2-(chloromethyl)-5-ethoxypyran-4-one (PubChem CID 82063995) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-(chloromethyl)-5-ethoxypyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-ethoxypyran-4-one
PubChem CID82063995
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name2-(chloromethyl)-5-ethoxypyran-4-one
SMILESCCOc1coc(CCl)cc1=O
InChIInChI=1S/C8H9ClO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4H2,1H3
InChIKeyUKIFEYKCHHDXMP-UHFFFAOYSA-N
XLogP1.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
2-(chloromethyl)-5-[2-(dimethylamino)ethoxy]pyran-4-one
CID 82064006
2-ethyl-5-methoxypyran-4-one
CID 130030265
5-(2-hydroxyethoxy)-2-(hydroxymethyl)pyran-4-one
CID 79872385
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79869025
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
CID 106726702
5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193472
5-(chloromethyl)-N,N-diethylfuran-3-carboxamide
CID 15397191

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-ethoxypyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-ethoxypyran-4-one (CID 82063995) is 2-(chloromethyl)-5-ethoxypyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-ethoxypyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-ethoxypyran-4-one is CCOc1coc(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-ethoxypyran-4-one?
The InChIKey is UKIFEYKCHHDXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4H2,1H3.
What are the key properties of 2-(chloromethyl)-5-ethoxypyran-4-one?
2-(chloromethyl)-5-ethoxypyran-4-one has a molecular weight of 188.61 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-ethoxypyran-4-one is sourced from PubChem (CID 82063995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).