5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H9FO4 — CID 150282594

IUPAC5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(F)C=C(C(=O)O)C1
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2,4H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyGFXGJBOBDPOBGL-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.35
Rot. Bonds2

About 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150282594) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150282594
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(F)C=C(C(=O)O)C1
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2,4H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyGFXGJBOBDPOBGL-UHFFFAOYSA-N
XLogP1.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150282594) is 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=C(F)C=C(C(=O)O)C1.
What is the InChIKey of 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GFXGJBOBDPOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2,4H,3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 200.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150282594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).