4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H9FO2 — CID 11513782

IUPAC4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9FO2/c1-8(9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMUHLJNNHZSOOCM-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.69
Rot. Bonds1

About 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid

4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 11513782) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID11513782
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9FO2/c1-8(9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMUHLJNNHZSOOCM-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 11513782) is 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1(F)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is MUHLJNNHZSOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-8(9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 11513782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).