2-bromo-2-(3-methylhexan-3-yl)propanedioic acid

C10H17BrO4 — CID 150015751

IUPAC2-bromo-2-(3-methylhexan-3-yl)propanedioic acid
SMILESCCCC(C)(CC)C(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C10H17BrO4/c1-4-6-9(3,5-2)10(11,7(12)13)8(14)15/h4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyDEFOJUVRVBOGLG-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.51
Rot. Bonds6

About 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid

2-bromo-2-(3-methylhexan-3-yl)propanedioic acid (PubChem CID 150015751) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-bromo-2-(3-methylhexan-3-yl)propanedioic acid
PubChem CID150015751
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name2-bromo-2-(3-methylhexan-3-yl)propanedioic acid
SMILESCCCC(C)(CC)C(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C10H17BrO4/c1-4-6-9(3,5-2)10(11,7(12)13)8(14)15/h4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyDEFOJUVRVBOGLG-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-2-(3-methylhexan-3-yl)propanedioic acid?
The IUPAC name of 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid (CID 150015751) is 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid.
What is the SMILES notation for 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid?
The canonical SMILES for 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid is CCCC(C)(CC)C(Br)(C(=O)O)C(=O)O.
What is the InChIKey of 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid?
The InChIKey is DEFOJUVRVBOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-4-6-9(3,5-2)10(11,7(12)13)8(14)15/h4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid?
2-bromo-2-(3-methylhexan-3-yl)propanedioic acid has a molecular weight of 281.15 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-methylhexan-3-yl)propanedioic acid is sourced from PubChem (CID 150015751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).