5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H9FO3 — CID 70612847

IUPAC5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C8H9FO3/c1-8(9)4-2-3-5(6(8)10)7(11)12/h2-4,6,10H,1H3,(H,11,12)
InChIKeyIXEFYQIZQFTEKJ-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.66
Rot. Bonds1

About 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70612847) has the molecular formula C8H9FO3 and a molecular weight of 172.16 g/mol. Its IUPAC name is 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70612847
Molecular FormulaC8H9FO3
Molecular Weight172.16 g/mol
Exact Mass172.05
IUPAC Name5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C8H9FO3/c1-8(9)4-2-3-5(6(8)10)7(11)12/h2-4,6,10H,1H3,(H,11,12)
InChIKeyIXEFYQIZQFTEKJ-UHFFFAOYSA-N
XLogP0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 70612847) is 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(F)C=CC=C(C(=O)O)C1O.
What is the InChIKey of 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is IXEFYQIZQFTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-8(9)4-2-3-5(6(8)10)7(11)12/h2-4,6,10H,1H3,(H,11,12).
What are the key properties of 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 172.16 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70612847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).