methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate

C14H17Br3O3 — CID 11626991

IUPACmethyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
SMILESCCCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C14H17Br3O3/c1-3-4-5-6-7-8-9(14(19)20-2)10(15)11(16)12(17)13(8)18/h18H,3-7H2,1-2H3
InChIKeyJDCJRNOQKPTXRX-UHFFFAOYSA-N
MW473.00 g/mol
LogP5.59
Rot. Bonds6

About methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate

methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate (PubChem CID 11626991) has the molecular formula C14H17Br3O3 and a molecular weight of 473.00 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
PubChem CID11626991
Molecular FormulaC14H17Br3O3
Molecular Weight473.00 g/mol
Exact Mass469.87
IUPAC Namemethyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
SMILESCCCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C14H17Br3O3/c1-3-4-5-6-7-8-9(14(19)20-2)10(15)11(16)12(17)13(8)18/h18H,3-7H2,1-2H3
InChIKeyJDCJRNOQKPTXRX-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,4-dibromo-3-fluoro-5-hydroxy-6-methylbenzoate
CID 172242142
Methyl 4-bromo-6-fluoro-3-hydroxy-2-methylbenzoate
CID 172242144
Methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate
CID 178129386
Methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate
CID 178129470
Methyl 2,3,4-tribromo-5-hydroxybenzoate
CID 11101175
Methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate
CID 11503655
Methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate
CID 11612293
Methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate
CID 11647661
Methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate
CID 11704949
Methyl 2,3,4-tribromo-5-hydroxy-6-(prop-2-en-1-yl)benzoate
CID 71423911
Methyl 2,3-dibromo-5-hydroxy-6-phenylbenzoate
CID 139192226
Ethyl 4-bromo-3-hydroxy-2-methylbenzoate
CID 19016917

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate?
The IUPAC name of methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate (CID 11626991) is methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate is CCCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC.
What is the InChIKey of methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate?
The InChIKey is JDCJRNOQKPTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br3O3/c1-3-4-5-6-7-8-9(14(19)20-2)10(15)11(16)12(17)13(8)18/h18H,3-7H2,1-2H3.
What are the key properties of methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate?
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate has a molecular weight of 473.00 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate is sourced from PubChem (CID 11626991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).