2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane

C14H19ClO6 — CID 161092381

IUPAC2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane
SMILESC.C.Cc1cc(=O)c(O)co1.O=c1cc(CCl)occ1O
InChIInChI=1S/C6H5ClO3.C6H6O3.2CH4/c7-2-4-1-5(8)6(9)3-10-4;1-4-2-5(7)6(8)3-9-4;;/h1,3,9H,2H2;2-3,8H,1H3;2*1H4
InChIKeyUHIUYNQRNQHRBO-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.01
Rot. Bonds1

About 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane

2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane (PubChem CID 161092381) has the molecular formula C14H19ClO6 and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane.

Molecular Properties

Compound Name2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane
PubChem CID161092381
Molecular FormulaC14H19ClO6
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane
SMILESC.C.Cc1cc(=O)c(O)co1.O=c1cc(CCl)occ1O
InChIInChI=1S/C6H5ClO3.C6H6O3.2CH4/c7-2-4-1-5(8)6(9)3-10-4;1-4-2-5(7)6(8)3-9-4;;/h1,3,9H,2H2;2-3,8H,1H3;2*1H4
InChIKeyUHIUYNQRNQHRBO-UHFFFAOYSA-N
XLogP3.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane?
The IUPAC name of 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane (CID 161092381) is 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane.
What is the SMILES notation for 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane?
The canonical SMILES for 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane is C.C.Cc1cc(=O)c(O)co1.O=c1cc(CCl)occ1O.
What is the InChIKey of 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane?
The InChIKey is UHIUYNQRNQHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3.C6H6O3.2CH4/c7-2-4-1-5(8)6(9)3-10-4;1-4-2-5(7)6(8)3-9-4;;/h1,3,9H,2H2;2-3,8H,1H3;2*1H4.
What are the key properties of 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane?
2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane has a molecular weight of 318.75 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane is sourced from PubChem (CID 161092381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).