6-(chloromethyl)-3-methyl-1,4-dioxan-2-one

C6H9ClO3 — CID 12066318

IUPAC6-(chloromethyl)-3-methyl-1,4-dioxan-2-one
SMILESCC1OCC(CCl)OC1=O
InChIInChI=1S/C6H9ClO3/c1-4-6(8)10-5(2-7)3-9-4/h4-5H,2-3H2,1H3
InChIKeyDENGOFTYQMJGHN-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.56
Rot. Bonds1

About 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one

6-(chloromethyl)-3-methyl-1,4-dioxan-2-one (PubChem CID 12066318) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-methyl-1,4-dioxan-2-one
PubChem CID12066318
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name6-(chloromethyl)-3-methyl-1,4-dioxan-2-one
SMILESCC1OCC(CCl)OC1=O
InChIInChI=1S/C6H9ClO3/c1-4-6(8)10-5(2-7)3-9-4/h4-5H,2-3H2,1H3
InChIKeyDENGOFTYQMJGHN-UHFFFAOYSA-N
XLogP0.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.56
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

Methyl 3-chloro-2-methoxypropanoate
CID 12641664
6-Chloromethyl-1,4-dioxan-2-one
CID 12038684
methyl (2R,3R)-3-chloro-2-methoxybutanoate
CID 12641667
2-[(1-Chloropropan-2-yl)oxy]propanoic acid
CID 54360292
[1-[2-(2-Chloroethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate
CID 346676
Methyl 3-chloro-2-methoxybutanoate
CID 12641665
Methyl 2-acetoxy-3-chloropropanoate
CID 15736575
Ethyl 2-(2-chloroethoxy)propanoate
CID 19349346
2-Chloroethyl 2-methoxy-2-methylpropanoate
CID 53966962
2-Chloroethyl 2-formyloxypropanoate
CID 53991302
[2-(2-Chloroethoxy)-2-oxoethyl] propanoate
CID 53996093
Methyl 3-chloro-2-ethoxypropanoate
CID 55301532

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one?
The IUPAC name of 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one (CID 12066318) is 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one.
What is the SMILES notation for 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one?
The canonical SMILES for 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one is CC1OCC(CCl)OC1=O.
What is the InChIKey of 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one?
The InChIKey is DENGOFTYQMJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4-6(8)10-5(2-7)3-9-4/h4-5H,2-3H2,1H3.
What are the key properties of 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one?
6-(chloromethyl)-3-methyl-1,4-dioxan-2-one has a molecular weight of 164.59 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-methyl-1,4-dioxan-2-one is sourced from PubChem (CID 12066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).