methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate

C16H21BrO3 — CID 102765436

IUPACmethyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2CCCC(C)C2)c(Br)c1
InChIInChI=1S/C16H21BrO3/c1-11-4-3-5-14(8-11)20-10-13-7-6-12(9-15(13)17)16(18)19-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyHPEAVZIYUHMERJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.33
Rot. Bonds4

About methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate

methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate (PubChem CID 102765436) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
PubChem CID102765436
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Namemethyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2CCCC(C)C2)c(Br)c1
InChIInChI=1S/C16H21BrO3/c1-11-4-3-5-14(8-11)20-10-13-7-6-12(9-15(13)17)16(18)19-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyHPEAVZIYUHMERJ-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
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methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
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methyl 3-bromo-4-cyclobutyloxybenzoate
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methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
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methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 4-(aminomethyl)-3-bromobenzoate
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3-fluoro-4-[(3-methylcyclohexyl)oxymethyl]aniline
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5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
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methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate (CID 102765436) is methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate is COC(=O)c1ccc(COC2CCCC(C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate?
The InChIKey is HPEAVZIYUHMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-11-4-3-5-14(8-11)20-10-13-7-6-12(9-15(13)17)16(18)19-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate?
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate has a molecular weight of 341.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate is sourced from PubChem (CID 102765436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).