methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate

C13H15Br3O3 — CID 11612293

IUPACmethyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate
SMILESCCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C13H15Br3O3/c1-3-4-5-6-7-8(13(18)19-2)9(14)10(15)11(16)12(7)17/h17H,3-6H2,1-2H3
InChIKeyYSTHTFZPHDAIPF-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.20
Rot. Bonds5

About methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate

methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate (PubChem CID 11612293) has the molecular formula C13H15Br3O3 and a molecular weight of 458.97 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate
PubChem CID11612293
Molecular FormulaC13H15Br3O3
Molecular Weight458.97 g/mol
Exact Mass455.86
IUPAC Namemethyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate
SMILESCCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C13H15Br3O3/c1-3-4-5-6-7-8(13(18)19-2)9(14)10(15)11(16)12(7)17/h17H,3-6H2,1-2H3
InChIKeyYSTHTFZPHDAIPF-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate?
The IUPAC name of methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate (CID 11612293) is methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate is CCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC.
What is the InChIKey of methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate?
The InChIKey is YSTHTFZPHDAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3O3/c1-3-4-5-6-7-8(13(18)19-2)9(14)10(15)11(16)12(7)17/h17H,3-6H2,1-2H3.
What are the key properties of methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate?
methyl 2,3,4-tribromo-5-hydroxy-6-pentylbenzoate has a molecular weight of 458.97 g/mol, XLogP of 5.20, 5 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-5-hydroxy-6-pentylbenzoate is sourced from PubChem (CID 11612293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).