methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate

C8H13ClO4 — CID 102208112

IUPACmethyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
SMILESCOC(=O)C(Cl)C1COC(C)(C)O1
InChIInChI=1S/C8H13ClO4/c1-8(2)12-4-5(13-8)6(9)7(10)11-3/h5-6H,4H2,1-3H3
InChIKeyVSUZSQSOAKFWOV-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate

methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate (PubChem CID 102208112) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
PubChem CID102208112
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Namemethyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
SMILESCOC(=O)C(Cl)C1COC(C)(C)O1
InChIInChI=1S/C8H13ClO4/c1-8(2)12-4-5(13-8)6(9)7(10)11-3/h5-6H,4H2,1-3H3
InChIKeyVSUZSQSOAKFWOV-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The IUPAC name of methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate (CID 102208112) is methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The canonical SMILES for methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate is COC(=O)C(Cl)C1COC(C)(C)O1.
What is the InChIKey of methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The InChIKey is VSUZSQSOAKFWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-8(2)12-4-5(13-8)6(9)7(10)11-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate 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 methyl 2-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate is sourced from PubChem (CID 102208112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).