3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid

C15H19BrO3 — CID 102765387

IUPAC3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CCCCC1OCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H19BrO3/c1-10-4-2-3-5-14(10)19-9-12-7-6-11(15(17)18)8-13(12)16/h6-8,10,14H,2-5,9H2,1H3,(H,17,18)
InChIKeyLVECFUXBTHANQW-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.24
Rot. Bonds4

About 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid

3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid (PubChem CID 102765387) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
PubChem CID102765387
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CCCCC1OCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H19BrO3/c1-10-4-2-3-5-14(10)19-9-12-7-6-11(15(17)18)8-13(12)16/h6-8,10,14H,2-5,9H2,1H3,(H,17,18)
InChIKeyLVECFUXBTHANQW-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
CID 102765641
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
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CID 102765407
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
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2-methoxy-5-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 65339427
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-fluoro-4-[(2-methylcyclohexyl)oxymethyl]aniline
CID 64768102
6-[(2-methylcyclohexyl)oxymethyl]pyridine-2-carboxylic acid
CID 106903256
N'-hydroxy-3-methyl-4-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 114483225
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
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3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid (CID 102765387) is 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid is CC1CCCCC1OCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid?
The InChIKey is LVECFUXBTHANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-10-4-2-3-5-14(10)19-9-12-7-6-11(15(17)18)8-13(12)16/h6-8,10,14H,2-5,9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid?
3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid has a molecular weight of 327.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid is sourced from PubChem (CID 102765387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).