1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one

C12H17FO3 — CID 91497339

IUPAC1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one
SMILESC=C(C=CC(F)=CC)C(=O)CC(O)OCC
InChIInChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6-7,12,15H,3,5,8H2,1-2H3
InChIKeyMNGFMHQLCOOACI-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.29
Rot. Bonds7

About 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one

1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one (PubChem CID 91497339) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one.

Molecular Properties

Compound Name1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one
PubChem CID91497339
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one
SMILESC=C(C=CC(F)=CC)C(=O)CC(O)OCC
InChIInChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6-7,12,15H,3,5,8H2,1-2H3
InChIKeyMNGFMHQLCOOACI-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one?
The IUPAC name of 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one (CID 91497339) is 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one.
What is the SMILES notation for 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one?
The canonical SMILES for 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one is C=C(C=CC(F)=CC)C(=O)CC(O)OCC.
What is the InChIKey of 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one?
The InChIKey is MNGFMHQLCOOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6-7,12,15H,3,5,8H2,1-2H3.
What are the key properties of 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one?
1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one has a molecular weight of 228.26 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-7-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-one is sourced from PubChem (CID 91497339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).