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

C11H15FO2 — CID 129212967

IUPAC3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)C1(C)C=C(F)C=C(C(=O)O)C1
InChIInChI=1S/C11H15FO2/c1-7(2)11(3)5-8(10(13)14)4-9(12)6-11/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyZQIMBXPHEIXJMA-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.92
Rot. Bonds2

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

3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 129212967) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID129212967
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)C1(C)C=C(F)C=C(C(=O)O)C1
InChIInChI=1S/C11H15FO2/c1-7(2)11(3)5-8(10(13)14)4-9(12)6-11/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyZQIMBXPHEIXJMA-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid (CID 129212967) is 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid is CC(C)C1(C)C=C(F)C=C(C(=O)O)C1.
What is the InChIKey of 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is ZQIMBXPHEIXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c1-7(2)11(3)5-8(10(13)14)4-9(12)6-11/h4,6-7H,5H2,1-3H3,(H,13,14).
What are the key properties of 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 198.24 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 129212967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).