2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione

C15H23Br3O6 — CID 141059861

IUPAC2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione
SMILESCC(Br)C(=O)C(CC(CO)(CO)CO)(C(=O)C(C)Br)C(=O)C(C)Br
InChIInChI=1S/C15H23Br3O6/c1-8(16)11(22)15(12(23)9(2)17,13(24)10(3)18)4-14(5-19,6-20)7-21/h8-10,19-21H,4-7H2,1-3H3
InChIKeyXVUACJKHMZOVNF-UHFFFAOYSA-N
MW539.06 g/mol
LogP1.38
Rot. Bonds11

About 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione

2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione (PubChem CID 141059861) has the molecular formula C15H23Br3O6 and a molecular weight of 539.06 g/mol. Its IUPAC name is 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione.

Molecular Properties

Compound Name2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione
PubChem CID141059861
Molecular FormulaC15H23Br3O6
Molecular Weight539.06 g/mol
Exact Mass535.90
IUPAC Name2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione
SMILESCC(Br)C(=O)C(CC(CO)(CO)CO)(C(=O)C(C)Br)C(=O)C(C)Br
InChIInChI=1S/C15H23Br3O6/c1-8(16)11(22)15(12(23)9(2)17,13(24)10(3)18)4-14(5-19,6-20)7-21/h8-10,19-21H,4-7H2,1-3H3
InChIKeyXVUACJKHMZOVNF-UHFFFAOYSA-N
XLogP1.38
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione?
The IUPAC name of 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione (CID 141059861) is 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione.
What is the SMILES notation for 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione?
The canonical SMILES for 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione is CC(Br)C(=O)C(CC(CO)(CO)CO)(C(=O)C(C)Br)C(=O)C(C)Br.
What is the InChIKey of 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione?
The InChIKey is XVUACJKHMZOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br3O6/c1-8(16)11(22)15(12(23)9(2)17,13(24)10(3)18)4-14(5-19,6-20)7-21/h8-10,19-21H,4-7H2,1-3H3.
What are the key properties of 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione?
2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione has a molecular weight of 539.06 g/mol, XLogP of 1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(2-bromopropanoyl)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]heptane-3,5-dione is sourced from PubChem (CID 141059861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).