methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate

C11H17F3O4 — CID 168861748

IUPACmethyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
SMILESCOC(=O)[C@](O)(CC(C)C)C(=O)CCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-7(2)6-10(17,9(16)18-3)8(15)4-5-11(12,13)14/h7,17H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyPQBXVVJIDONCBL-JTQLQIEISA-N
MW270.25 g/mol
LogP1.85
Rot. Bonds6

About methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate

methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate (PubChem CID 168861748) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
PubChem CID168861748
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Namemethyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
SMILESCOC(=O)[C@](O)(CC(C)C)C(=O)CCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-7(2)6-10(17,9(16)18-3)8(15)4-5-11(12,13)14/h7,17H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyPQBXVVJIDONCBL-JTQLQIEISA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate with MolForge

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Related Compounds

methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
CID 90268343
5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
CID 103447033
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
1,1,1-trifluoro-6-methyl-4-(2-methylpropyl)heptan-4-ol
CID 114865192
5,5,5-trifluoro-1,1-dimethoxypentan-2-one
CID 79493425
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
6,6,6-trifluoro-2-hydroxyhexan-3-one
CID 103451387
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
4,4,4-trifluoro-N-(2-hydroxy-2,5-dimethylhexyl)butanamide
CID 111485192
13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
CID 89462587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate?
The IUPAC name of methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate (CID 168861748) is methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate.
What is the SMILES notation for methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate?
The canonical SMILES for methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate is COC(=O)[C@](O)(CC(C)C)C(=O)CCC(F)(F)F.
What is the InChIKey of methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate?
The InChIKey is PQBXVVJIDONCBL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17F3O4/c1-7(2)6-10(17,9(16)18-3)8(15)4-5-11(12,13)14/h7,17H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate?
methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate has a molecular weight of 270.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate is sourced from PubChem (CID 168861748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).