2,2,19,19-tetrabromoicosanedioic acid

C20H34Br4O4 — CID 19862640

IUPAC2,2,19,19-tetrabromoicosanedioic acid
SMILESO=C(O)C(Br)(Br)CCCCCCCCCCCCCCCCC(Br)(Br)C(=O)O
InChIInChI=1S/C20H34Br4O4/c21-19(22,17(25)26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(23,24)18(27)28/h1-16H2,(H,25,26)(H,27,28)
InChIKeyRXMTZPHQFCUQSN-UHFFFAOYSA-N
MW658.10 g/mol
LogP8.37
Rot. Bonds19

About 2,2,19,19-tetrabromoicosanedioic acid

2,2,19,19-tetrabromoicosanedioic acid (PubChem CID 19862640) has the molecular formula C20H34Br4O4 and a molecular weight of 658.10 g/mol. Its IUPAC name is 2,2,19,19-tetrabromoicosanedioic acid.

Molecular Properties

Compound Name2,2,19,19-tetrabromoicosanedioic acid
PubChem CID19862640
Molecular FormulaC20H34Br4O4
Molecular Weight658.10 g/mol
Exact Mass653.92
IUPAC Name2,2,19,19-tetrabromoicosanedioic acid
SMILESO=C(O)C(Br)(Br)CCCCCCCCCCCCCCCCC(Br)(Br)C(=O)O
InChIInChI=1S/C20H34Br4O4/c21-19(22,17(25)26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(23,24)18(27)28/h1-16H2,(H,25,26)(H,27,28)
InChIKeyRXMTZPHQFCUQSN-UHFFFAOYSA-N
XLogP8.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.10
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,19,19-tetrabromoicosanedioic acid?
The IUPAC name of 2,2,19,19-tetrabromoicosanedioic acid (CID 19862640) is 2,2,19,19-tetrabromoicosanedioic acid.
What is the SMILES notation for 2,2,19,19-tetrabromoicosanedioic acid?
The canonical SMILES for 2,2,19,19-tetrabromoicosanedioic acid is O=C(O)C(Br)(Br)CCCCCCCCCCCCCCCCC(Br)(Br)C(=O)O.
What is the InChIKey of 2,2,19,19-tetrabromoicosanedioic acid?
The InChIKey is RXMTZPHQFCUQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34Br4O4/c21-19(22,17(25)26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(23,24)18(27)28/h1-16H2,(H,25,26)(H,27,28).
What are the key properties of 2,2,19,19-tetrabromoicosanedioic acid?
2,2,19,19-tetrabromoicosanedioic acid has a molecular weight of 658.10 g/mol, XLogP of 8.37, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,19,19-tetrabromoicosanedioic acid is sourced from PubChem (CID 19862640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).