6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid

C11H11F3O2 — CID 69323601

IUPAC6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(/C=C/C(F)(F)F)C=CC=CC1C(=O)O
InChIInChI=1S/C11H11F3O2/c1-10(6-7-11(12,13)14)5-3-2-4-8(10)9(15)16/h2-8H,1H3,(H,15,16)/b7-6+
InChIKeyNKMMFJRNPLATRB-VOTSOKGWSA-N
MW232.20 g/mol
LogP2.94
Rot. Bonds2

About 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69323601) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69323601
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(/C=C/C(F)(F)F)C=CC=CC1C(=O)O
InChIInChI=1S/C11H11F3O2/c1-10(6-7-11(12,13)14)5-3-2-4-8(10)9(15)16/h2-8H,1H3,(H,15,16)/b7-6+
InChIKeyNKMMFJRNPLATRB-VOTSOKGWSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 69323601) is 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid is CC1(/C=C/C(F)(F)F)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NKMMFJRNPLATRB-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-10(6-7-11(12,13)14)5-3-2-4-8(10)9(15)16/h2-8H,1H3,(H,15,16)/b7-6+.
What are the key properties of 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 232.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69323601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).