1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid

C15H19BrO2 — CID 117496068

IUPAC1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
SMILESCCc1ccc(Br)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19BrO2/c1-2-11-6-7-12(16)10-13(11)15(14(17)18)8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyIPXADGKBGPZOGE-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.30
Rot. Bonds3

About 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid

1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117496068) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117496068
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
SMILESCCc1ccc(Br)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19BrO2/c1-2-11-6-7-12(16)10-13(11)15(14(17)18)8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyIPXADGKBGPZOGE-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117481795
1-(5-bromo-2-ethylphenyl)cyclohexan-1-amine
CID 84812388
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
1-(2,5-diethylphenyl)cyclopropane-1-carboxylic acid
CID 117311145
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117458815
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(3-ethyl-4-pyridinyl)cyclopentane-1-carboxylic acid
CID 115008860
1-(5-chloro-3-ethyl-2-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117454406
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
1-(5-ethyl-2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117438769

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid (CID 117496068) is 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid is CCc1ccc(Br)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is IPXADGKBGPZOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-2-11-6-7-12(16)10-13(11)15(14(17)18)8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid?
1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 311.22 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117496068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).