methyl 5-bromo-2-butyl-3-hydroxybenzoate

C12H15BrO3 — CID 46845882

IUPACmethyl 5-bromo-2-butyl-3-hydroxybenzoate
SMILESCCCCc1c(O)cc(Br)cc1C(=O)OC
InChIInChI=1S/C12H15BrO3/c1-3-4-5-9-10(12(15)16-2)6-8(13)7-11(9)14/h6-7,14H,3-5H2,1-2H3
InChIKeyOMXBCWJVXVQXOI-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.28
Rot. Bonds4

About methyl 5-bromo-2-butyl-3-hydroxybenzoate

methyl 5-bromo-2-butyl-3-hydroxybenzoate (PubChem CID 46845882) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 5-bromo-2-butyl-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-butyl-3-hydroxybenzoate
PubChem CID46845882
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 5-bromo-2-butyl-3-hydroxybenzoate
SMILESCCCCc1c(O)cc(Br)cc1C(=O)OC
InChIInChI=1S/C12H15BrO3/c1-3-4-5-9-10(12(15)16-2)6-8(13)7-11(9)14/h6-7,14H,3-5H2,1-2H3
InChIKeyOMXBCWJVXVQXOI-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-3-methoxy-2-pentylbenzoate
CID 46846009
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-butyl-3-hydroxybenzoate?
The IUPAC name of methyl 5-bromo-2-butyl-3-hydroxybenzoate (CID 46845882) is methyl 5-bromo-2-butyl-3-hydroxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-butyl-3-hydroxybenzoate?
The canonical SMILES for methyl 5-bromo-2-butyl-3-hydroxybenzoate is CCCCc1c(O)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-butyl-3-hydroxybenzoate?
The InChIKey is OMXBCWJVXVQXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-4-5-9-10(12(15)16-2)6-8(13)7-11(9)14/h6-7,14H,3-5H2,1-2H3.
What are the key properties of methyl 5-bromo-2-butyl-3-hydroxybenzoate?
methyl 5-bromo-2-butyl-3-hydroxybenzoate has a molecular weight of 287.15 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-butyl-3-hydroxybenzoate is sourced from PubChem (CID 46845882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).