2-(bromomethyl)hexanedioic acid

C7H11BrO4 — CID 18533041

IUPAC2-(bromomethyl)hexanedioic acid
SMILESO=C(O)CCCC(CBr)C(=O)O
InChIInChI=1S/C7H11BrO4/c8-4-5(7(11)12)2-1-3-6(9)10/h5H,1-4H2,(H,9,10)(H,11,12)
InChIKeyZCAYXMOCHIDRBC-UHFFFAOYSA-N
MW239.06 g/mol
LogP1.34
Rot. Bonds6

About 2-(bromomethyl)hexanedioic acid

2-(bromomethyl)hexanedioic acid (PubChem CID 18533041) has the molecular formula C7H11BrO4 and a molecular weight of 239.06 g/mol. Its IUPAC name is 2-(bromomethyl)hexanedioic acid.

Molecular Properties

Compound Name2-(bromomethyl)hexanedioic acid
PubChem CID18533041
Molecular FormulaC7H11BrO4
Molecular Weight239.06 g/mol
Exact Mass237.98
IUPAC Name2-(bromomethyl)hexanedioic acid
SMILESO=C(O)CCCC(CBr)C(=O)O
InChIInChI=1S/C7H11BrO4/c8-4-5(7(11)12)2-1-3-6(9)10/h5H,1-4H2,(H,9,10)(H,11,12)
InChIKeyZCAYXMOCHIDRBC-UHFFFAOYSA-N
XLogP1.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-(bromomethyl)octanoic acid
CID 175142775
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-(3-hydroxybutyl)hexanedioic acid
CID 134209851
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-(2-methylprop-2-enyl)hexanedioic acid
CID 87346147
5,5-dibromopentanoic acid
CID 54289064
2-(5-hydroxyheptyl)hexanedioic acid
CID 134209805
2-ethylhexadecanedioic acid
CID 88785674
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)hexanedioic acid?
The IUPAC name of 2-(bromomethyl)hexanedioic acid (CID 18533041) is 2-(bromomethyl)hexanedioic acid.
What is the SMILES notation for 2-(bromomethyl)hexanedioic acid?
The canonical SMILES for 2-(bromomethyl)hexanedioic acid is O=C(O)CCCC(CBr)C(=O)O.
What is the InChIKey of 2-(bromomethyl)hexanedioic acid?
The InChIKey is ZCAYXMOCHIDRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO4/c8-4-5(7(11)12)2-1-3-6(9)10/h5H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-(bromomethyl)hexanedioic acid?
2-(bromomethyl)hexanedioic acid has a molecular weight of 239.06 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)hexanedioic acid is sourced from PubChem (CID 18533041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).