6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one

C12H15F3O2 — CID 134408115

IUPAC6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one
SMILESC/C(=C\C=C(/C)C(F)(F)F)C1CCCC(=O)O1
InChIInChI=1S/C12H15F3O2/c1-8(6-7-9(2)12(13,14)15)10-4-3-5-11(16)17-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyMWMMASLDFHLHBA-CDJQDVQCSA-N
MW248.24 g/mol
LogP3.54
Rot. Bonds2

About 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one

6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one (PubChem CID 134408115) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one.

Molecular Properties

Compound Name6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one
PubChem CID134408115
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one
SMILESC/C(=C\C=C(/C)C(F)(F)F)C1CCCC(=O)O1
InChIInChI=1S/C12H15F3O2/c1-8(6-7-9(2)12(13,14)15)10-4-3-5-11(16)17-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyMWMMASLDFHLHBA-CDJQDVQCSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one?
The IUPAC name of 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one (CID 134408115) is 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one.
What is the SMILES notation for 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one?
The canonical SMILES for 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one is C/C(=C\C=C(/C)C(F)(F)F)C1CCCC(=O)O1.
What is the InChIKey of 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one?
The InChIKey is MWMMASLDFHLHBA-CDJQDVQCSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-8(6-7-9(2)12(13,14)15)10-4-3-5-11(16)17-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+.
What are the key properties of 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one?
6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one has a molecular weight of 248.24 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-one is sourced from PubChem (CID 134408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).