5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid

C9H11FO5 — CID 141006595

IUPAC5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C(F)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C9H11FO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13)
InChIKeyMCXCYEAJFBPHRB-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.13
Rot. Bonds3

About 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid

5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141006595) has the molecular formula C9H11FO5 and a molecular weight of 218.18 g/mol. Its IUPAC name is 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141006595
Molecular FormulaC9H11FO5
Molecular Weight218.18 g/mol
Exact Mass218.06
IUPAC Name5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C(F)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C9H11FO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13)
InChIKeyMCXCYEAJFBPHRB-UHFFFAOYSA-N
XLogP1.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 141006595) is 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is COC1=C(O)C(F)(OC)CC(C(=O)O)=C1.
What is the InChIKey of 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is MCXCYEAJFBPHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 218.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141006595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).