6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H13FO4 — CID 174883716

IUPAC6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C(C(=O)O)C(F)=C1
InChIInChI=1S/C11H13FO4/c1-5-4-6(12)8(10(15)16)11(2,3)7(5)9(13)14/h4,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRDBQRHKTSUVDKE-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.98
Rot. Bonds2

About 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174883716) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174883716
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C(C(=O)O)C(F)=C1
InChIInChI=1S/C11H13FO4/c1-5-4-6(12)8(10(15)16)11(2,3)7(5)9(13)14/h4,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRDBQRHKTSUVDKE-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174883716) is 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(C)(C)C(C(=O)O)C(F)=C1.
What is the InChIKey of 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is RDBQRHKTSUVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-5-4-6(12)8(10(15)16)11(2,3)7(5)9(13)14/h4,8H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174883716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).