2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid

C4HBr7O2 — CID 23054299

IUPAC2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid
SMILESO=C(O)C(Br)(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C4HBr7O2/c5-2(1(12)13,3(6,7)8)4(9,10)11/h(H,12,13)
InChIKeyDRGDIBMMSQHQFA-UHFFFAOYSA-N
MW640.38 g/mol
LogP4.88
Rot. Bonds1

About 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid

2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid (PubChem CID 23054299) has the molecular formula C4HBr7O2 and a molecular weight of 640.38 g/mol. Its IUPAC name is 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid.

Molecular Properties

Compound Name2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid
PubChem CID23054299
Molecular FormulaC4HBr7O2
Molecular Weight640.38 g/mol
Exact Mass633.43
IUPAC Name2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid
SMILESO=C(O)C(Br)(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C4HBr7O2/c5-2(1(12)13,3(6,7)8)4(9,10)11/h(H,12,13)
InChIKeyDRGDIBMMSQHQFA-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid?
The IUPAC name of 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid (CID 23054299) is 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid.
What is the SMILES notation for 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid?
The canonical SMILES for 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid is O=C(O)C(Br)(C(Br)(Br)Br)C(Br)(Br)Br.
What is the InChIKey of 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid?
The InChIKey is DRGDIBMMSQHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBr7O2/c5-2(1(12)13,3(6,7)8)4(9,10)11/h(H,12,13).
What are the key properties of 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid?
2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid has a molecular weight of 640.38 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid is sourced from PubChem (CID 23054299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).