ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate

C12H17FO3 — CID 90857970

IUPACethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate
SMILESCC=C(F)C/C=C(\C)C(=O)CC(=O)OCC
InChIInChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6H,5,7-8H2,1-3H3/b9-6+,10-4?
InChIKeyQDINCMLMNZERHR-GZSOPONGSA-N
MW228.26 g/mol
LogP2.72
Rot. Bonds6

About ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate

ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate (PubChem CID 90857970) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate.

Molecular Properties

Compound Nameethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate
PubChem CID90857970
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Nameethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate
SMILESCC=C(F)C/C=C(\C)C(=O)CC(=O)OCC
InChIInChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6H,5,7-8H2,1-3H3/b9-6+,10-4?
InChIKeyQDINCMLMNZERHR-GZSOPONGSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate?
The IUPAC name of ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate (CID 90857970) is ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate.
What is the SMILES notation for ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate?
The canonical SMILES for ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate is CC=C(F)C/C=C(\C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate?
The InChIKey is QDINCMLMNZERHR-GZSOPONGSA-N. The full InChI is InChI=1S/C12H17FO3/c1-4-10(13)7-6-9(3)11(14)8-12(15)16-5-2/h4,6H,5,7-8H2,1-3H3/b9-6+,10-4?.
What are the key properties of ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate?
ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate has a molecular weight of 228.26 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate is sourced from PubChem (CID 90857970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).