methyl 4,4,4-trichloro-3-methylbutanoate

C6H9Cl3O2 — CID 14914166

IUPACmethyl 4,4,4-trichloro-3-methylbutanoate
SMILESCOC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3
InChIKeyDGWHQFSDXORUPU-UHFFFAOYSA-N
MW219.49 g/mol
LogP2.56
Rot. Bonds2

About methyl 4,4,4-trichloro-3-methylbutanoate

methyl 4,4,4-trichloro-3-methylbutanoate (PubChem CID 14914166) has the molecular formula C6H9Cl3O2 and a molecular weight of 219.49 g/mol. Its IUPAC name is methyl 4,4,4-trichloro-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trichloro-3-methylbutanoate
PubChem CID14914166
Molecular FormulaC6H9Cl3O2
Molecular Weight219.49 g/mol
Exact Mass217.97
IUPAC Namemethyl 4,4,4-trichloro-3-methylbutanoate
SMILESCOC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3
InChIKeyDGWHQFSDXORUPU-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.49
LogP ≤ 52.56
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 methyl 4,4,4-trichloro-3-methylbutanoate?
The IUPAC name of methyl 4,4,4-trichloro-3-methylbutanoate (CID 14914166) is methyl 4,4,4-trichloro-3-methylbutanoate.
What is the SMILES notation for methyl 4,4,4-trichloro-3-methylbutanoate?
The canonical SMILES for methyl 4,4,4-trichloro-3-methylbutanoate is COC(=O)CC(C)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4,4,4-trichloro-3-methylbutanoate?
The InChIKey is DGWHQFSDXORUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4,4,4-trichloro-3-methylbutanoate?
methyl 4,4,4-trichloro-3-methylbutanoate has a molecular weight of 219.49 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trichloro-3-methylbutanoate is sourced from PubChem (CID 14914166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).