2-ethylhexyl 2,3,4,5-tetrabromobenzoate

C15H18Br4O2 — CID 71316600

IUPAC2-ethylhexyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCC(CC)COC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
InChIKeyHVDXCGSGEQKWGB-UHFFFAOYSA-N
MW549.92 g/mol
LogP7.11
Rot. Bonds7

About 2-ethylhexyl 2,3,4,5-tetrabromobenzoate

2-ethylhexyl 2,3,4,5-tetrabromobenzoate (PubChem CID 71316600) has the molecular formula C15H18Br4O2 and a molecular weight of 549.92 g/mol. Its IUPAC name is 2-ethylhexyl 2,3,4,5-tetrabromobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 2,3,4,5-tetrabromobenzoate
PubChem CID71316600
Molecular FormulaC15H18Br4O2
Molecular Weight549.92 g/mol
Exact Mass545.80
IUPAC Name2-ethylhexyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCC(CC)COC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
InChIKeyHVDXCGSGEQKWGB-UHFFFAOYSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylhexyl 2,3,4,5-tetrabromobenzoate?
The IUPAC name of 2-ethylhexyl 2,3,4,5-tetrabromobenzoate (CID 71316600) is 2-ethylhexyl 2,3,4,5-tetrabromobenzoate.
What is the SMILES notation for 2-ethylhexyl 2,3,4,5-tetrabromobenzoate?
The canonical SMILES for 2-ethylhexyl 2,3,4,5-tetrabromobenzoate is CCCCC(CC)COC(=O)c1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2-ethylhexyl 2,3,4,5-tetrabromobenzoate?
The InChIKey is HVDXCGSGEQKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-ethylhexyl 2,3,4,5-tetrabromobenzoate?
2-ethylhexyl 2,3,4,5-tetrabromobenzoate has a molecular weight of 549.92 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,3,4,5-tetrabromobenzoate is sourced from PubChem (CID 71316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).