6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H15FO4 — CID 172747050

IUPAC6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(F)=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H15FO4/c1-6(2)12(11(16)17)7(3)8(10(14)15)4-5-9(12)13/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeyJWCSGMKHLCOTKR-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.23
Rot. Bonds3

About 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid

6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 172747050) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID172747050
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(F)=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H15FO4/c1-6(2)12(11(16)17)7(3)8(10(14)15)4-5-9(12)13/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeyJWCSGMKHLCOTKR-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 172747050) is 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)C1(C(=O)O)C(F)=CC=C(C(=O)O)C1C.
What is the InChIKey of 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JWCSGMKHLCOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-6(2)12(11(16)17)7(3)8(10(14)15)4-5-9(12)13/h4-7H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 242.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 172747050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).