2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid

C16H18Br4O4 — CID 54403390

IUPAC2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C16H18Br4O4/c1-3-5-6-8(4-2)7-24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyVPAAZTQOJLVWLA-UHFFFAOYSA-N
MW593.93 g/mol
LogP6.81
Rot. Bonds8

About 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid

2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid (PubChem CID 54403390) has the molecular formula C16H18Br4O4 and a molecular weight of 593.93 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid
PubChem CID54403390
Molecular FormulaC16H18Br4O4
Molecular Weight593.93 g/mol
Exact Mass589.79
IUPAC Name2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C16H18Br4O4/c1-3-5-6-8(4-2)7-24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyVPAAZTQOJLVWLA-UHFFFAOYSA-N
XLogP6.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.93
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid (CID 54403390) is 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid is CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid?
The InChIKey is VPAAZTQOJLVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br4O4/c1-3-5-6-8(4-2)7-24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid?
2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid has a molecular weight of 593.93 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-(2-ethylhexoxycarbonyl)benzoic acid is sourced from PubChem (CID 54403390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).