3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

C7H9FO5 — CID 23644405

IUPAC3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(O)C=C(F)C(O)C(O)C1
InChIInChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)
InChIKeyDGZQZSSRYAJDAX-UHFFFAOYSA-N
MW192.14 g/mol
LogP-1.22
Rot. Bonds1

About 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 23644405) has the molecular formula C7H9FO5 and a molecular weight of 192.14 g/mol. Its IUPAC name is 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID23644405
Molecular FormulaC7H9FO5
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(O)C=C(F)C(O)C(O)C1
InChIInChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)
InChIKeyDGZQZSSRYAJDAX-UHFFFAOYSA-N
XLogP-1.22
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 23644405) is 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)C1(O)C=C(F)C(O)C(O)C1.
What is the InChIKey of 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is DGZQZSSRYAJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12).
What are the key properties of 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 192.14 g/mol, XLogP of -1.22, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 23644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).