(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one

C9H11FO — CID 89271005

IUPAC(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
SMILESC=C/C(F)=C\C=C(/C)C(C)=O
InChIInChI=1S/C9H11FO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeySEYXDMWHNMOXBF-PDTNFJSOSA-N
MW154.18 g/mol
LogP2.56
Rot. Bonds3

About (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one

(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one (PubChem CID 89271005) has the molecular formula C9H11FO and a molecular weight of 154.18 g/mol. Its IUPAC name is (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
PubChem CID89271005
Molecular FormulaC9H11FO
Molecular Weight154.18 g/mol
Exact Mass154.08
IUPAC Name(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
SMILESC=C/C(F)=C\C=C(/C)C(C)=O
InChIInChI=1S/C9H11FO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeySEYXDMWHNMOXBF-PDTNFJSOSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one (CID 89271005) is (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one is C=C/C(F)=C\C=C(/C)C(C)=O.
What is the InChIKey of (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one?
The InChIKey is SEYXDMWHNMOXBF-PDTNFJSOSA-N. The full InChI is InChI=1S/C9H11FO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+.
What are the key properties of (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one?
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one has a molecular weight of 154.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one is sourced from PubChem (CID 89271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).