2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid

C8H12Br2O4 — CID 57306551

IUPAC2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
SMILESCOC(=O)C(Br)C(C)(C)C(Br)C(=O)O
InChIInChI=1S/C8H12Br2O4/c1-8(2,4(9)6(11)12)5(10)7(13)14-3/h4-5H,1-3H3,(H,11,12)
InChIKeyUDFXARMKNOKMTR-UHFFFAOYSA-N
MW331.99 g/mol
LogP1.80
Rot. Bonds4

About 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid

2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 57306551) has the molecular formula C8H12Br2O4 and a molecular weight of 331.99 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
PubChem CID57306551
Molecular FormulaC8H12Br2O4
Molecular Weight331.99 g/mol
Exact Mass329.91
IUPAC Name2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
SMILESCOC(=O)C(Br)C(C)(C)C(Br)C(=O)O
InChIInChI=1S/C8H12Br2O4/c1-8(2,4(9)6(11)12)5(10)7(13)14-3/h4-5H,1-3H3,(H,11,12)
InChIKeyUDFXARMKNOKMTR-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.99
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid (CID 57306551) is 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid is COC(=O)C(Br)C(C)(C)C(Br)C(=O)O.
What is the InChIKey of 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UDFXARMKNOKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O4/c1-8(2,4(9)6(11)12)5(10)7(13)14-3/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid?
2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 331.99 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 57306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).