5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid

C12H17BrO2 — CID 69263400

IUPAC5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1C(C(=O)O)=CC=CC1(CC)CBr
InChIInChI=1S/C12H17BrO2/c1-3-10-9(11(14)15)6-5-7-12(10,4-2)8-13/h5-7,10H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyXZQCHWKDJMXLNA-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.38
Rot. Bonds4

About 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid

5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 69263400) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID69263400
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1C(C(=O)O)=CC=CC1(CC)CBr
InChIInChI=1S/C12H17BrO2/c1-3-10-9(11(14)15)6-5-7-12(10,4-2)8-13/h5-7,10H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyXZQCHWKDJMXLNA-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S)-5,6-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]cyclohexene-1-carboxylic acid
CID 21608099
3-Fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
CID 129212967
5-(Bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 175471571
4,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxylic acid
CID 10630899
1,3-Cyclohexadiene-1-carboxylicacid, 4,6-dimethyl-
CID 11205867
(5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19977487
5,6-Dibromo-5,6-dimethylcyclohexa-1,3-diene-1,4-dicarboxylic acid
CID 23209403
2-[(2,6,6-Trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
CID 66632011
6-But-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 67666992
5-(Bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 67717929
4-Butylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 67848026
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)but-2-enoic acid
CID 69171815

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid (CID 69263400) is 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid is CCC1C(C(=O)O)=CC=CC1(CC)CBr.
What is the InChIKey of 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XZQCHWKDJMXLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-10-9(11(14)15)6-5-7-12(10,4-2)8-13/h5-7,10H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid?
5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 273.17 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 69263400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).