[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene

C19H23F3O — CID 11131146

IUPAC[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene
SMILESCCCC/C=C/C(/C=C/c1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C19H23F3O/c1-3-5-6-10-13-17(18(23-4-2)19(20,21)22)15-14-16-11-8-7-9-12-16/h7-15H,3-6H2,1-2H3/b13-10+,15-14+,18-17+
InChIKeyKDIOEYNOFWOJOL-JOJIBTQTSA-N
MW324.39 g/mol
LogP6.30
Rot. Bonds8

About [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene

[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene (PubChem CID 11131146) has the molecular formula C19H23F3O and a molecular weight of 324.39 g/mol. Its IUPAC name is [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene
PubChem CID11131146
Molecular FormulaC19H23F3O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene
SMILESCCCC/C=C/C(/C=C/c1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C19H23F3O/c1-3-5-6-10-13-17(18(23-4-2)19(20,21)22)15-14-16-11-8-7-9-12-16/h7-15H,3-6H2,1-2H3/b13-10+,15-14+,18-17+
InChIKeyKDIOEYNOFWOJOL-JOJIBTQTSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 5383414
Benzene, (2-methoxyethenyl)-
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CID 71414201
[(E)-2-Methoxyethenyl]benzene
CID 107588
(E)-beta-Methoxy-alpha-methylstyrene
CID 3034642
1-Methoxy-2-[4-(trifluoromethyl)phenyl]ethene
CID 21459450
(3-Ethoxy-3,3-difluoro-1-propenyl)benzene
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(Z)-(3-Chloro-2-ethoxy-3,3-difluoro-propenyl)-benzene
CID 10889799
(4,4-Difluoro-3-methoxy-but-3-enyl)-benzene
CID 10943449
(Z)-5-ethoxy-4,4-difluoro-6-phenylhex-5-en-3-ol
CID 11097185
[(Z)-4-ethoxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoroundec-3-enyl]benzene
CID 15180602

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene?
The IUPAC name of [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene (CID 11131146) is [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene.
What is the SMILES notation for [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene?
The canonical SMILES for [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene is CCCC/C=C/C(/C=C/c1ccccc1)=C(\OCC)C(F)(F)F.
What is the InChIKey of [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene?
The InChIKey is KDIOEYNOFWOJOL-JOJIBTQTSA-N. The full InChI is InChI=1S/C19H23F3O/c1-3-5-6-10-13-17(18(23-4-2)19(20,21)22)15-14-16-11-8-7-9-12-16/h7-15H,3-6H2,1-2H3/b13-10+,15-14+,18-17+.
What are the key properties of [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene?
[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene has a molecular weight of 324.39 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene is sourced from PubChem (CID 11131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).