7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid

C7H7FO4 — CID 71436392

IUPAC7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
SMILESO=C(C=CC=C(O)C(=O)O)CF
InChIInChI=1S/C7H7FO4/c8-4-5(9)2-1-3-6(10)7(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeyJRWGBOBMIFUCBF-UHFFFAOYSA-N
MW174.13 g/mol
LogP0.61
Rot. Bonds4

About 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid

7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid (PubChem CID 71436392) has the molecular formula C7H7FO4 and a molecular weight of 174.13 g/mol. Its IUPAC name is 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid.

Molecular Properties

Compound Name7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
PubChem CID71436392
Molecular FormulaC7H7FO4
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Name7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
SMILESO=C(C=CC=C(O)C(=O)O)CF
InChIInChI=1S/C7H7FO4/c8-4-5(9)2-1-3-6(10)7(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeyJRWGBOBMIFUCBF-UHFFFAOYSA-N
XLogP0.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
CID 20839721
(2Z,4E)-6-chloro-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 135398054
(2Z,4E)-2-hydroxyocta-2,4-dienoic acid
CID 87665595
2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid
CID 135448116
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
(2Z,4E)-6-(2,3-dihydroxyphenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 136630885
2-[(2E,4Z)-5-carboxy-5-hydroxypenta-2,4-dienoyl]-6-hydroxyphenolate
CID 136630884
2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
CID 175806020
4-fluorobut-1-ene-1,3-dione
CID 91542000
2-(fluoromethyl)but-2-enoic acid
CID 57012215
2-fluoroacetic acid;hydrochloride
CID 87782456
7-methylnona-4,6-dien-3-one
CID 90846612

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid?
The IUPAC name of 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid (CID 71436392) is 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid.
What is the SMILES notation for 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid?
The canonical SMILES for 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid is O=C(C=CC=C(O)C(=O)O)CF.
What is the InChIKey of 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid?
The InChIKey is JRWGBOBMIFUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO4/c8-4-5(9)2-1-3-6(10)7(11)12/h1-3,10H,4H2,(H,11,12).
What are the key properties of 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid?
7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid has a molecular weight of 174.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid is sourced from PubChem (CID 71436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).