3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C10H11FO4 — CID 175899418

IUPAC3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(F)C1(C)C(=O)O
InChIInChI=1S/C10H11FO4/c1-9(7(12)13)5-3-4-6(11)10(9,2)8(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPYJGJJOQASWLHG-UHFFFAOYSA-N
MW214.19 g/mol
LogP1.59
Rot. Bonds2

About 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 175899418) has the molecular formula C10H11FO4 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID175899418
Molecular FormulaC10H11FO4
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(F)C1(C)C(=O)O
InChIInChI=1S/C10H11FO4/c1-9(7(12)13)5-3-4-6(11)10(9,2)8(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPYJGJJOQASWLHG-UHFFFAOYSA-N
XLogP1.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
1,2-Dihydrophthalic acid
CID 89904
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
1.4-Dimethylphthalsaure
CID 22496637
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
1-Ethyl phthalic acid
CID 68483373
2-Methylphthalic acid
CID 68489298
1-Fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22283775
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 69323601
1-(Trifluoromethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 85676087
2,6-Difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90119438

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 175899418) is 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CC1(C(=O)O)C=CC=C(F)C1(C)C(=O)O.
What is the InChIKey of 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is PYJGJJOQASWLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4/c1-9(7(12)13)5-3-4-6(11)10(9,2)8(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 214.19 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 175899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).