(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate

C8H13ClO4 — CID 59638104

IUPAC(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
SMILESCC1COCC(C)(OC(=O)CCl)O1
InChIInChI=1S/C8H13ClO4/c1-6-4-11-5-8(2,12-6)13-7(10)3-9/h6H,3-5H2,1-2H3
InChIKeyXUHHYQWAUWSOLW-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.92
Rot. Bonds2

About (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate

(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate (PubChem CID 59638104) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
PubChem CID59638104
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
SMILESCC1COCC(C)(OC(=O)CCl)O1
InChIInChI=1S/C8H13ClO4/c1-6-4-11-5-8(2,12-6)13-7(10)3-9/h6H,3-5H2,1-2H3
InChIKeyXUHHYQWAUWSOLW-UHFFFAOYSA-N
XLogP0.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate
CID 59638134
(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
CID 59638200
(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate
CID 59637912
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate
CID 176585526
(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate
CID 88823965
2,4-dimethyl-1,3-dioxolane-2-carboxylic acid;hydrofluoride
CID 146547924
(6-methyl-1-bicyclo[4.1.0]heptanyl) 2-chloroacetate
CID 10442856
6-(2,4-dimethyl-1,3-dioxolan-2-yl)hexanoic acid
CID 174901401
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
CID 59637981
ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate
CID 104701145
1-(2,4-dimethyl-1,3-dioxolan-2-yl)propan-1-one
CID 175532850

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate?
The IUPAC name of (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate (CID 59638104) is (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate.
What is the SMILES notation for (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate?
The canonical SMILES for (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate is CC1COCC(C)(OC(=O)CCl)O1.
What is the InChIKey of (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate?
The InChIKey is XUHHYQWAUWSOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-6-4-11-5-8(2,12-6)13-7(10)3-9/h6H,3-5H2,1-2H3.
What are the key properties of (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate?
(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate has a molecular weight of 208.64 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate is sourced from PubChem (CID 59638104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).