methyl 2-bromo-3,4,5-tributoxybenzoate

C20H31BrO5 — CID 89142836

IUPACmethyl 2-bromo-3,4,5-tributoxybenzoate
SMILESCCCCOc1cc(C(=O)OC)c(Br)c(OCCCC)c1OCCCC
InChIInChI=1S/C20H31BrO5/c1-5-8-11-24-16-14-15(20(22)23-4)17(21)19(26-13-10-7-3)18(16)25-12-9-6-2/h14H,5-13H2,1-4H3
InChIKeyXIYJIWMQLPEURY-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.77
Rot. Bonds13

About methyl 2-bromo-3,4,5-tributoxybenzoate

methyl 2-bromo-3,4,5-tributoxybenzoate (PubChem CID 89142836) has the molecular formula C20H31BrO5 and a molecular weight of 431.37 g/mol. Its IUPAC name is methyl 2-bromo-3,4,5-tributoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3,4,5-tributoxybenzoate
PubChem CID89142836
Molecular FormulaC20H31BrO5
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Namemethyl 2-bromo-3,4,5-tributoxybenzoate
SMILESCCCCOc1cc(C(=O)OC)c(Br)c(OCCCC)c1OCCCC
InChIInChI=1S/C20H31BrO5/c1-5-8-11-24-16-14-15(20(22)23-4)17(21)19(26-13-10-7-3)18(16)25-12-9-6-2/h14H,5-13H2,1-4H3
InChIKeyXIYJIWMQLPEURY-UHFFFAOYSA-N
XLogP5.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 3,4,5-tripropoxybenzoate
CID 19820325
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3,4,5-tributoxybenzoate?
The IUPAC name of methyl 2-bromo-3,4,5-tributoxybenzoate (CID 89142836) is methyl 2-bromo-3,4,5-tributoxybenzoate.
What is the SMILES notation for methyl 2-bromo-3,4,5-tributoxybenzoate?
The canonical SMILES for methyl 2-bromo-3,4,5-tributoxybenzoate is CCCCOc1cc(C(=O)OC)c(Br)c(OCCCC)c1OCCCC.
What is the InChIKey of methyl 2-bromo-3,4,5-tributoxybenzoate?
The InChIKey is XIYJIWMQLPEURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO5/c1-5-8-11-24-16-14-15(20(22)23-4)17(21)19(26-13-10-7-3)18(16)25-12-9-6-2/h14H,5-13H2,1-4H3.
What are the key properties of methyl 2-bromo-3,4,5-tributoxybenzoate?
methyl 2-bromo-3,4,5-tributoxybenzoate has a molecular weight of 431.37 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3,4,5-tributoxybenzoate is sourced from PubChem (CID 89142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).