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

C15H18Br4O2 — CID 22238522

IUPAC2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C15H18Br4O2/c1-3-5-6-8(4-2)7-9-10(15(20)21)12(17)14(19)13(18)11(9)16/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyVUQILKQEGFBFNB-UHFFFAOYSA-N
MW549.92 g/mol
LogP7.19
Rot. Bonds7

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

2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid (PubChem CID 22238522) has the molecular formula C15H18Br4O2 and a molecular weight of 549.92 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid
PubChem CID22238522
Molecular FormulaC15H18Br4O2
Molecular Weight549.92 g/mol
Exact Mass545.80
IUPAC Name2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C15H18Br4O2/c1-3-5-6-8(4-2)7-9-10(15(20)21)12(17)14(19)13(18)11(9)16/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyVUQILKQEGFBFNB-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethylhexyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid (CID 22238522) is 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid is CCCCC(CC)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid?
The InChIKey is VUQILKQEGFBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br4O2/c1-3-5-6-8(4-2)7-9-10(15(20)21)12(17)14(19)13(18)11(9)16/h8H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid?
2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid has a molecular weight of 549.92 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-(2-ethylhexyl)benzoic acid is sourced from PubChem (CID 22238522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).