methyl (2R)-4,4,4-trichloro-2-methylbutanoate

C6H9Cl3O2 — CID 6932681

IUPACmethyl (2R)-4,4,4-trichloro-2-methylbutanoate
SMILESCOC(=O)[C@H](C)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyOVRCUXGUFNYSTQ-SCSAIBSYSA-N
MW219.49 g/mol
LogP2.56
Rot. Bonds2

About methyl (2R)-4,4,4-trichloro-2-methylbutanoate

methyl (2R)-4,4,4-trichloro-2-methylbutanoate (PubChem CID 6932681) has the molecular formula C6H9Cl3O2 and a molecular weight of 219.49 g/mol. Its IUPAC name is methyl (2R)-4,4,4-trichloro-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4,4,4-trichloro-2-methylbutanoate
PubChem CID6932681
Molecular FormulaC6H9Cl3O2
Molecular Weight219.49 g/mol
Exact Mass217.97
IUPAC Namemethyl (2R)-4,4,4-trichloro-2-methylbutanoate
SMILESCOC(=O)[C@H](C)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyOVRCUXGUFNYSTQ-SCSAIBSYSA-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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Related Compounds

methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
dimethyl 2,2-dimethoxy-4-methylpentanedioate
CID 11379303
methyl 4-[hydroxy(dimethyl)silyl]-2,4-dimethylpentanoate
CID 89164564
methyl (2S)-4-[hydroxy(dimethyl)silyl]-2,4-dimethylpentanoate
CID 87688849
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl 4-amino-2-methyl-4-phosphanylbutanoate
CID 134574134
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4,4,4-trichloro-2-methylbutanoate?
The IUPAC name of methyl (2R)-4,4,4-trichloro-2-methylbutanoate (CID 6932681) is methyl (2R)-4,4,4-trichloro-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-4,4,4-trichloro-2-methylbutanoate?
The canonical SMILES for methyl (2R)-4,4,4-trichloro-2-methylbutanoate is COC(=O)[C@H](C)CC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2R)-4,4,4-trichloro-2-methylbutanoate?
The InChIKey is OVRCUXGUFNYSTQ-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of methyl (2R)-4,4,4-trichloro-2-methylbutanoate?
methyl (2R)-4,4,4-trichloro-2-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 (2R)-4,4,4-trichloro-2-methylbutanoate is sourced from PubChem (CID 6932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).