2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid

C12H21BrO2 — CID 57350907

IUPAC2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
SMILESCC1CCC(C(C)C)C(C(Br)C(=O)O)C1
InChIInChI=1S/C12H21BrO2/c1-7(2)9-5-4-8(3)6-10(9)11(13)12(14)15/h7-11H,4-6H2,1-3H3,(H,14,15)
InChIKeyKDQKNIUYOVWSPY-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.54
Rot. Bonds3

About 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid

2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid (PubChem CID 57350907) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
PubChem CID57350907
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
SMILESCC1CCC(C(C)C)C(C(Br)C(=O)O)C1
InChIInChI=1S/C12H21BrO2/c1-7(2)9-5-4-8(3)6-10(9)11(13)12(14)15/h7-11H,4-6H2,1-3H3,(H,14,15)
InChIKeyKDQKNIUYOVWSPY-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic 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

(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
CID 21245671
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903
2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
CID 118599668
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
CID 22468078
[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
CID 23105910
4-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)pentanoate
CID 22599016
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 173263952
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
The IUPAC name of 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid (CID 57350907) is 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
The canonical SMILES for 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid is CC1CCC(C(C)C)C(C(Br)C(=O)O)C1.
What is the InChIKey of 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
The InChIKey is KDQKNIUYOVWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-7(2)9-5-4-8(3)6-10(9)11(13)12(14)15/h7-11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid has a molecular weight of 277.20 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid is sourced from PubChem (CID 57350907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).