(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate

C12H19F3O3 — CID 58226065

IUPAC(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-7(2)6-9(18-10(16)8(3)4)11(5,17)12(13,14)15/h7,9,17H,3,6H2,1-2,4-5H3
InChIKeyFGDKTNCATRDWQG-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.83
Rot. Bonds5

About (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate

(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate (PubChem CID 58226065) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate
PubChem CID58226065
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-7(2)6-9(18-10(16)8(3)4)11(5,17)12(13,14)15/h7,9,17H,3,6H2,1-2,4-5H3
InChIKeyFGDKTNCATRDWQG-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate (CID 58226065) is (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The InChIKey is FGDKTNCATRDWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-7(2)6-9(18-10(16)8(3)4)11(5,17)12(13,14)15/h7,9,17H,3,6H2,1-2,4-5H3.
What are the key properties of (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate?
(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).