(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one

C15H20F3NO — CID 178058535

IUPAC(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
SMILESC/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18/h6,8-10H,5,7H2,1-4H3/b9-8-,11-10+,12-6+,19-14+
InChIKeyZMVSGYFMMSFCHG-NDKHCCOOSA-N
MW287.33 g/mol
LogP4.44
Rot. Bonds6

About (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one

(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one (PubChem CID 178058535) has the molecular formula C15H20F3NO and a molecular weight of 287.33 g/mol. Its IUPAC name is (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one.

Molecular Properties

Compound Name(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
PubChem CID178058535
Molecular FormulaC15H20F3NO
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
SMILESC/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18/h6,8-10H,5,7H2,1-4H3/b9-8-,11-10+,12-6+,19-14+
InChIKeyZMVSGYFMMSFCHG-NDKHCCOOSA-N
XLogP4.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058534
(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
CID 155718417
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
CID 142918252
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348027
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
CID 143766587
(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
CID 146636959
(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
CID 142918166

Frequently Asked Questions

What is the IUPAC name of (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The IUPAC name of (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one (CID 178058535) is (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one.
What is the SMILES notation for (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The canonical SMILES for (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one is C/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F.
What is the InChIKey of (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The InChIKey is ZMVSGYFMMSFCHG-NDKHCCOOSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18/h6,8-10H,5,7H2,1-4H3/b9-8-,11-10+,12-6+,19-14+.
What are the key properties of (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one has a molecular weight of 287.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one is sourced from PubChem (CID 178058535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).