bis(2-chloropropan-2-yl) carbonate

C7H12Cl2O3 — CID 88655151

IUPACbis(2-chloropropan-2-yl) carbonate
SMILESCC(C)(Cl)OC(=O)OC(C)(C)Cl
InChIInChI=1S/C7H12Cl2O3/c1-6(2,8)11-5(10)12-7(3,4)9/h1-4H3
InChIKeyJWAGVXGIYUBZTC-UHFFFAOYSA-N
MW215.08 g/mol
LogP3.09
Rot. Bonds2

About bis(2-chloropropan-2-yl) carbonate

bis(2-chloropropan-2-yl) carbonate (PubChem CID 88655151) has the molecular formula C7H12Cl2O3 and a molecular weight of 215.08 g/mol. Its IUPAC name is bis(2-chloropropan-2-yl) carbonate.

Molecular Properties

Compound Namebis(2-chloropropan-2-yl) carbonate
PubChem CID88655151
Molecular FormulaC7H12Cl2O3
Molecular Weight215.08 g/mol
Exact Mass214.02
IUPAC Namebis(2-chloropropan-2-yl) carbonate
SMILESCC(C)(Cl)OC(=O)OC(C)(C)Cl
InChIInChI=1S/C7H12Cl2O3/c1-6(2,8)11-5(10)12-7(3,4)9/h1-4H3
InChIKeyJWAGVXGIYUBZTC-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(2-chloropropan-2-yl) carbonate?
The IUPAC name of bis(2-chloropropan-2-yl) carbonate (CID 88655151) is bis(2-chloropropan-2-yl) carbonate.
What is the SMILES notation for bis(2-chloropropan-2-yl) carbonate?
The canonical SMILES for bis(2-chloropropan-2-yl) carbonate is CC(C)(Cl)OC(=O)OC(C)(C)Cl.
What is the InChIKey of bis(2-chloropropan-2-yl) carbonate?
The InChIKey is JWAGVXGIYUBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O3/c1-6(2,8)11-5(10)12-7(3,4)9/h1-4H3.
What are the key properties of bis(2-chloropropan-2-yl) carbonate?
bis(2-chloropropan-2-yl) carbonate has a molecular weight of 215.08 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropropan-2-yl) carbonate is sourced from PubChem (CID 88655151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).