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

C17H23BrO3 — CID 114896117

IUPAC5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(C(C)C)C(Oc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C17H23BrO3/c1-10(2)13-6-4-11(3)8-16(13)21-15-7-5-12(18)9-14(15)17(19)20/h5,7,9-11,13,16H,4,6,8H2,1-3H3,(H,19,20)
InChIKeyIKIWPJWWNJEPMC-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.99
Rot. Bonds4

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

5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid (PubChem CID 114896117) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid
PubChem CID114896117
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(C(C)C)C(Oc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C17H23BrO3/c1-10(2)13-6-4-11(3)8-16(13)21-15-7-5-12(18)9-14(15)17(19)20/h5,7,9-11,13,16H,4,6,8H2,1-3H3,(H,19,20)
InChIKeyIKIWPJWWNJEPMC-UHFFFAOYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43098258
4-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 65342644
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzenecarbothioamide
CID 43100670
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 100922846
5-chloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43109138
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
5-amino-6-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine-2-carboxylic acid
CID 114408588
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid?
The IUPAC name of 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid (CID 114896117) is 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid is CC1CCC(C(C)C)C(Oc2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid?
The InChIKey is IKIWPJWWNJEPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-10(2)13-6-4-11(3)8-16(13)21-15-7-5-12(18)9-14(15)17(19)20/h5,7,9-11,13,16H,4,6,8H2,1-3H3,(H,19,20).
What are the key properties of 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid?
5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid has a molecular weight of 355.27 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 114896117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).