methyl 2,4,4-trichloro-2-methylbutanoate

C6H9Cl3O2 — CID 10584979

IUPACmethyl 2,4,4-trichloro-2-methylbutanoate
SMILESCOC(=O)C(C)(Cl)CC(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-6(9,3-4(7)8)5(10)11-2/h4H,3H2,1-2H3
InChIKeyKUROOUULKKSQIL-UHFFFAOYSA-N
MW219.49 g/mol
LogP2.35
Rot. Bonds3

About methyl 2,4,4-trichloro-2-methylbutanoate

methyl 2,4,4-trichloro-2-methylbutanoate (PubChem CID 10584979) has the molecular formula C6H9Cl3O2 and a molecular weight of 219.49 g/mol. Its IUPAC name is methyl 2,4,4-trichloro-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2,4,4-trichloro-2-methylbutanoate
PubChem CID10584979
Molecular FormulaC6H9Cl3O2
Molecular Weight219.49 g/mol
Exact Mass217.97
IUPAC Namemethyl 2,4,4-trichloro-2-methylbutanoate
SMILESCOC(=O)C(C)(Cl)CC(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-6(9,3-4(7)8)5(10)11-2/h4H,3H2,1-2H3
InChIKeyKUROOUULKKSQIL-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S)-2-amino-4-chloro-4-methylpentanoate
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1,1,3,3-tetrachlorobutane
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(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
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methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-trichloro-2-methylbutanoate?
The IUPAC name of methyl 2,4,4-trichloro-2-methylbutanoate (CID 10584979) is methyl 2,4,4-trichloro-2-methylbutanoate.
What is the SMILES notation for methyl 2,4,4-trichloro-2-methylbutanoate?
The canonical SMILES for methyl 2,4,4-trichloro-2-methylbutanoate is COC(=O)C(C)(Cl)CC(Cl)Cl.
What is the InChIKey of methyl 2,4,4-trichloro-2-methylbutanoate?
The InChIKey is KUROOUULKKSQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O2/c1-6(9,3-4(7)8)5(10)11-2/h4H,3H2,1-2H3.
What are the key properties of methyl 2,4,4-trichloro-2-methylbutanoate?
methyl 2,4,4-trichloro-2-methylbutanoate has a molecular weight of 219.49 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trichloro-2-methylbutanoate is sourced from PubChem (CID 10584979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).