4-butyloctyl 2,3,4,5-tetrabromobenzoate

C19H26Br4O2 — CID 171637825

IUPAC4-butyloctyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCC(CCCC)CCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C19H26Br4O2/c1-3-5-8-13(9-6-4-2)10-7-11-25-19(24)14-12-15(20)17(22)18(23)16(14)21/h12-13H,3-11H2,1-2H3
InChIKeyAJCBUROGKRARRD-UHFFFAOYSA-N
MW606.03 g/mol
LogP8.67
Rot. Bonds11

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

4-butyloctyl 2,3,4,5-tetrabromobenzoate (PubChem CID 171637825) has the molecular formula C19H26Br4O2 and a molecular weight of 606.03 g/mol. Its IUPAC name is 4-butyloctyl 2,3,4,5-tetrabromobenzoate.

Molecular Properties

Compound Name4-butyloctyl 2,3,4,5-tetrabromobenzoate
PubChem CID171637825
Molecular FormulaC19H26Br4O2
Molecular Weight606.03 g/mol
Exact Mass601.87
IUPAC Name4-butyloctyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCC(CCCC)CCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C19H26Br4O2/c1-3-5-8-13(9-6-4-2)10-7-11-25-19(24)14-12-15(20)17(22)18(23)16(14)21/h12-13H,3-11H2,1-2H3
InChIKeyAJCBUROGKRARRD-UHFFFAOYSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
CID 92951653
butyl 2,4,5-trihydroxybenzoate
CID 139941755
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
butyl 2-bromo-5-fluorobenzoate
CID 112724264
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841

Frequently Asked Questions

What is the IUPAC name of 4-butyloctyl 2,3,4,5-tetrabromobenzoate?
The IUPAC name of 4-butyloctyl 2,3,4,5-tetrabromobenzoate (CID 171637825) is 4-butyloctyl 2,3,4,5-tetrabromobenzoate.
What is the SMILES notation for 4-butyloctyl 2,3,4,5-tetrabromobenzoate?
The canonical SMILES for 4-butyloctyl 2,3,4,5-tetrabromobenzoate is CCCCC(CCCC)CCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 4-butyloctyl 2,3,4,5-tetrabromobenzoate?
The InChIKey is AJCBUROGKRARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br4O2/c1-3-5-8-13(9-6-4-2)10-7-11-25-19(24)14-12-15(20)17(22)18(23)16(14)21/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-butyloctyl 2,3,4,5-tetrabromobenzoate?
4-butyloctyl 2,3,4,5-tetrabromobenzoate has a molecular weight of 606.03 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyloctyl 2,3,4,5-tetrabromobenzoate is sourced from PubChem (CID 171637825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).