3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C11H15BrO2 — CID 174458258

IUPAC3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(CCBr)=CC1(C)C(=O)O
InChIInChI=1S/C11H15BrO2/c1-8-3-4-9(5-6-12)7-11(8,2)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyFTKAPLVJTXSDGQ-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.99
Rot. Bonds3

About 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174458258) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174458258
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(CCBr)=CC1(C)C(=O)O
InChIInChI=1S/C11H15BrO2/c1-8-3-4-9(5-6-12)7-11(8,2)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyFTKAPLVJTXSDGQ-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 174458258) is 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=CC(CCBr)=CC1(C)C(=O)O.
What is the InChIKey of 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FTKAPLVJTXSDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-8-3-4-9(5-6-12)7-11(8,2)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 259.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174458258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).