(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione

C12H15F3O4 — CID 165368382

IUPAC(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCCC(F)(F)F)C(=O)O1
InChIInChI=1S/C12H15F3O4/c1-7-6-9(17)10(11(18)19-7)8(16)4-2-3-5-12(13,14)15/h7,16H,2-6H2,1H3/b10-8+/t7-/m1/s1
InChIKeyWUCIAMXQWLPMJE-PLVWVKTPSA-N
MW280.24 g/mol
LogP2.83
Rot. Bonds4

About (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione

(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione (PubChem CID 165368382) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione
PubChem CID165368382
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCCC(F)(F)F)C(=O)O1
InChIInChI=1S/C12H15F3O4/c1-7-6-9(17)10(11(18)19-7)8(16)4-2-3-5-12(13,14)15/h7,16H,2-6H2,1H3/b10-8+/t7-/m1/s1
InChIKeyWUCIAMXQWLPMJE-PLVWVKTPSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione?
The IUPAC name of (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione (CID 165368382) is (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione.
What is the SMILES notation for (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione?
The canonical SMILES for (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)CCCCC(F)(F)F)C(=O)O1.
What is the InChIKey of (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione?
The InChIKey is WUCIAMXQWLPMJE-PLVWVKTPSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-7-6-9(17)10(11(18)19-7)8(16)4-2-3-5-12(13,14)15/h7,16H,2-6H2,1H3/b10-8+/t7-/m1/s1.
What are the key properties of (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione?
(3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione has a molecular weight of 280.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-6-methyl-3-(6,6,6-trifluoro-1-hydroxyhexylidene)oxane-2,4-dione is sourced from PubChem (CID 165368382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).