(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one

C18H23FO — CID 167589505

IUPAC(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one
SMILESCCCCCC(/C=C/C(=O)CC)=C\c1ccc(F)cc1
InChIInChI=1S/C18H23FO/c1-3-5-6-7-15(10-13-18(20)4-2)14-16-8-11-17(19)12-9-16/h8-14H,3-7H2,1-2H3/b13-10+,15-14+
InChIKeyIGAQKJGMARZDTG-HFEXRDJISA-N
MW274.38 g/mol
LogP5.32
Rot. Bonds8

About (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one

(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one (PubChem CID 167589505) has the molecular formula C18H23FO and a molecular weight of 274.38 g/mol. Its IUPAC name is (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one.

Molecular Properties

Compound Name(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one
PubChem CID167589505
Molecular FormulaC18H23FO
Molecular Weight274.38 g/mol
Exact Mass274.17
IUPAC Name(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one
SMILESCCCCCC(/C=C/C(=O)CC)=C\c1ccc(F)cc1
InChIInChI=1S/C18H23FO/c1-3-5-6-7-15(10-13-18(20)4-2)14-16-8-11-17(19)12-9-16/h8-14H,3-7H2,1-2H3/b13-10+,15-14+
InChIKeyIGAQKJGMARZDTG-HFEXRDJISA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
CID 135262726
methyl 4-[(4-fluorophenyl)methylidene]non-2-enoate
CID 175798965
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
CID 142405635
N-[(Z)-[(2E)-2-benzylideneheptylidene]amino]-2-(4-fluorophenyl)acetamide
CID 7428997
1-fluoro-4-[(E)-1-phenyloct-1-en-2-yl]benzene
CID 44521359
(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
CID 19571079
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
2-(4-fluorophenyl)-2-methyloctan-3-one
CID 64759949

Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one?
The IUPAC name of (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one (CID 167589505) is (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one.
What is the SMILES notation for (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one?
The canonical SMILES for (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one is CCCCCC(/C=C/C(=O)CC)=C\c1ccc(F)cc1.
What is the InChIKey of (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one?
The InChIKey is IGAQKJGMARZDTG-HFEXRDJISA-N. The full InChI is InChI=1S/C18H23FO/c1-3-5-6-7-15(10-13-18(20)4-2)14-16-8-11-17(19)12-9-16/h8-14H,3-7H2,1-2H3/b13-10+,15-14+.
What are the key properties of (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one?
(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one has a molecular weight of 274.38 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one is sourced from PubChem (CID 167589505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).