2,2-dimethylpropyl 2,2-dichloropropanoate

C8H14Cl2O2 — CID 90264258

IUPAC2,2-dimethylpropyl 2,2-dichloropropanoate
SMILESCC(C)(C)COC(=O)C(C)(Cl)Cl
InChIInChI=1S/C8H14Cl2O2/c1-7(2,3)5-12-6(11)8(4,9)10/h5H2,1-4H3
InChIKeyHQSCJPPGWLWYPJ-UHFFFAOYSA-N
MW213.10 g/mol
LogP2.77
Rot. Bonds2

About 2,2-dimethylpropyl 2,2-dichloropropanoate

2,2-dimethylpropyl 2,2-dichloropropanoate (PubChem CID 90264258) has the molecular formula C8H14Cl2O2 and a molecular weight of 213.10 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,2-dichloropropanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,2-dichloropropanoate
PubChem CID90264258
Molecular FormulaC8H14Cl2O2
Molecular Weight213.10 g/mol
Exact Mass212.04
IUPAC Name2,2-dimethylpropyl 2,2-dichloropropanoate
SMILESCC(C)(C)COC(=O)C(C)(Cl)Cl
InChIInChI=1S/C8H14Cl2O2/c1-7(2,3)5-12-6(11)8(4,9)10/h5H2,1-4H3
InChIKeyHQSCJPPGWLWYPJ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethylpropyl 2,2-dichloropropanoate?
The IUPAC name of 2,2-dimethylpropyl 2,2-dichloropropanoate (CID 90264258) is 2,2-dimethylpropyl 2,2-dichloropropanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2,2-dichloropropanoate?
The canonical SMILES for 2,2-dimethylpropyl 2,2-dichloropropanoate is CC(C)(C)COC(=O)C(C)(Cl)Cl.
What is the InChIKey of 2,2-dimethylpropyl 2,2-dichloropropanoate?
The InChIKey is HQSCJPPGWLWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O2/c1-7(2,3)5-12-6(11)8(4,9)10/h5H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 2,2-dichloropropanoate?
2,2-dimethylpropyl 2,2-dichloropropanoate has a molecular weight of 213.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,2-dichloropropanoate is sourced from PubChem (CID 90264258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).