methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate

C11H17F3O3 — CID 54453795

IUPACmethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate
SMILESC=C(C)CC(C(=O)OC)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h8-9,15H,1,4-6H2,2-3H3/t8?,9-/m1/s1
InChIKeyWWTUIENLMFRFKP-YGPZHTELSA-N
MW254.25 g/mol
LogP2.45
Rot. Bonds6

About methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate

methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate (PubChem CID 54453795) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate
PubChem CID54453795
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate
SMILESC=C(C)CC(C(=O)OC)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h8-9,15H,1,4-6H2,2-3H3/t8?,9-/m1/s1
InChIKeyWWTUIENLMFRFKP-YGPZHTELSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate?
The IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate (CID 54453795) is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate.
What is the SMILES notation for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate?
The canonical SMILES for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate is C=C(C)CC(C(=O)OC)[C@H](O)CCC(F)(F)F.
What is the InChIKey of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate?
The InChIKey is WWTUIENLMFRFKP-YGPZHTELSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h8-9,15H,1,4-6H2,2-3H3/t8?,9-/m1/s1.
What are the key properties of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate?
methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate has a molecular weight of 254.25 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate is sourced from PubChem (CID 54453795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).