dodecyl 2,3,4,5-tetrabromobenzoate

C19H26Br4O2 — CID 54337990

IUPACdodecyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C19H26Br4O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(24)14-13-15(20)17(22)18(23)16(14)21/h13H,2-12H2,1H3
InChIKeyTWWRLZWUPVJFNU-UHFFFAOYSA-N
MW606.03 g/mol
LogP8.81
Rot. Bonds12

About dodecyl 2,3,4,5-tetrabromobenzoate

dodecyl 2,3,4,5-tetrabromobenzoate (PubChem CID 54337990) has the molecular formula C19H26Br4O2 and a molecular weight of 606.03 g/mol. Its IUPAC name is dodecyl 2,3,4,5-tetrabromobenzoate.

Molecular Properties

Compound Namedodecyl 2,3,4,5-tetrabromobenzoate
PubChem CID54337990
Molecular FormulaC19H26Br4O2
Molecular Weight606.03 g/mol
Exact Mass601.87
IUPAC Namedodecyl 2,3,4,5-tetrabromobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C19H26Br4O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(24)14-13-15(20)17(22)18(23)16(14)21/h13H,2-12H2,1H3
InChIKeyTWWRLZWUPVJFNU-UHFFFAOYSA-N
XLogP8.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 58.81
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

4-butyloctyl 2,3,4,5-tetrabromobenzoate
CID 171637825
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
CID 141490104
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of dodecyl 2,3,4,5-tetrabromobenzoate?
The IUPAC name of dodecyl 2,3,4,5-tetrabromobenzoate (CID 54337990) is dodecyl 2,3,4,5-tetrabromobenzoate.
What is the SMILES notation for dodecyl 2,3,4,5-tetrabromobenzoate?
The canonical SMILES for dodecyl 2,3,4,5-tetrabromobenzoate is CCCCCCCCCCCCOC(=O)c1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of dodecyl 2,3,4,5-tetrabromobenzoate?
The InChIKey is TWWRLZWUPVJFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br4O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(24)14-13-15(20)17(22)18(23)16(14)21/h13H,2-12H2,1H3.
What are the key properties of dodecyl 2,3,4,5-tetrabromobenzoate?
dodecyl 2,3,4,5-tetrabromobenzoate has a molecular weight of 606.03 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2,3,4,5-tetrabromobenzoate is sourced from PubChem (CID 54337990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).