methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate

C12H15BrO5 — CID 171893160

IUPACmethyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCBr)c(O)c1
InChIInChI=1S/C12H15BrO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4-5H2,1H3
InChIKeyURGSAJDVMFIQNU-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.36
Rot. Bonds5

About methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate

methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate (PubChem CID 171893160) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
PubChem CID171893160
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Namemethyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCBr)c(O)c1
InChIInChI=1S/C12H15BrO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4-5H2,1H3
InChIKeyURGSAJDVMFIQNU-UHFFFAOYSA-N
XLogP1.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate
CID 171861364
methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
CID 174988866
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate (CID 171893160) is methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate is COC(=O)c1ccc(C(O)C(O)CCBr)c(O)c1.
What is the InChIKey of methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate?
The InChIKey is URGSAJDVMFIQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4-5H2,1H3.
What are the key properties of methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate?
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate has a molecular weight of 319.15 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate is sourced from PubChem (CID 171893160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).