3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid

C9H11FO7 — CID 87606706

IUPAC3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(F)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H11FO7/c1-2-3-8(10,6(13)14)9(17,7(15)16)4-5(11)12/h2,17H,1,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMFULBYLLWSVQBM-UHFFFAOYSA-N
MW250.18 g/mol
LogP-0.35
Rot. Bonds7

About 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid

3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid (PubChem CID 87606706) has the molecular formula C9H11FO7 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid
PubChem CID87606706
Molecular FormulaC9H11FO7
Molecular Weight250.18 g/mol
Exact Mass250.05
IUPAC Name3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(F)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H11FO7/c1-2-3-8(10,6(13)14)9(17,7(15)16)4-5(11)12/h2,17H,1,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMFULBYLLWSVQBM-UHFFFAOYSA-N
XLogP-0.35
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid (CID 87606706) is 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid is C=CCC(F)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid?
The InChIKey is MFULBYLLWSVQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO7/c1-2-3-8(10,6(13)14)9(17,7(15)16)4-5(11)12/h2,17H,1,3-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid?
3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid has a molecular weight of 250.18 g/mol, XLogP of -0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxyhex-5-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87606706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).