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

C11H13FO4 — CID 151800288

IUPAC2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCC1C(C(=O)O)=CC(F)=CC1(C)C(=O)O
InChIInChI=1S/C11H13FO4/c1-3-8-7(9(13)14)4-6(12)5-11(8,2)10(15)16/h4-5,8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRYLWWTOHTSVQNY-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.98
Rot. Bonds3

About 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151800288) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151800288
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCC1C(C(=O)O)=CC(F)=CC1(C)C(=O)O
InChIInChI=1S/C11H13FO4/c1-3-8-7(9(13)14)4-6(12)5-11(8,2)10(15)16/h4-5,8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRYLWWTOHTSVQNY-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151800288) is 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCC1C(C(=O)O)=CC(F)=CC1(C)C(=O)O.
What is the InChIKey of 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is RYLWWTOHTSVQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-3-8-7(9(13)14)4-6(12)5-11(8,2)10(15)16/h4-5,8H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151800288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).