1-bromo-4-methylcyclohexane-1-carboxylic acid

C8H13BrO2 — CID 139659784

IUPAC1-bromo-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C8H13BrO2/c1-6-2-4-8(9,5-3-6)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBLCWDUANBWZBQG-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.41
Rot. Bonds1

About 1-bromo-4-methylcyclohexane-1-carboxylic acid

1-bromo-4-methylcyclohexane-1-carboxylic acid (PubChem CID 139659784) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-bromo-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-4-methylcyclohexane-1-carboxylic acid
PubChem CID139659784
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name1-bromo-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C8H13BrO2/c1-6-2-4-8(9,5-3-6)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBLCWDUANBWZBQG-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 79425643
1-hydroxy-3-methylcyclopentane-1-carboxylic acid
CID 43142852
1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
CID 79424984
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163116
1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 54078464
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-(cyclobutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 82237604
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-bromo-4-methylcyclohexane-1-carboxylic acid (CID 139659784) is 1-bromo-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-bromo-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-bromo-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Br)(C(=O)O)CC1.
What is the InChIKey of 1-bromo-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is BLCWDUANBWZBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6-2-4-8(9,5-3-6)7(10)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-bromo-4-methylcyclohexane-1-carboxylic acid?
1-bromo-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 221.09 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139659784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).