3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid

C8H12Br2O2 — CID 12748176

IUPAC3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid
SMILESCC1(C)C(CCC(=O)O)C1(Br)Br
InChIInChI=1S/C8H12Br2O2/c1-7(2)5(8(7,9)10)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyTXNVMIHCCLLBET-UHFFFAOYSA-N
MW299.99 g/mol
LogP2.99
Rot. Bonds3

About 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid

3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid (PubChem CID 12748176) has the molecular formula C8H12Br2O2 and a molecular weight of 299.99 g/mol. Its IUPAC name is 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid
PubChem CID12748176
Molecular FormulaC8H12Br2O2
Molecular Weight299.99 g/mol
Exact Mass297.92
IUPAC Name3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid
SMILESCC1(C)C(CCC(=O)O)C1(Br)Br
InChIInChI=1S/C8H12Br2O2/c1-7(2)5(8(7,9)10)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyTXNVMIHCCLLBET-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.99
LogP ≤ 52.99
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 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid?
The IUPAC name of 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid (CID 12748176) is 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid.
What is the SMILES notation for 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid?
The canonical SMILES for 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid is CC1(C)C(CCC(=O)O)C1(Br)Br.
What is the InChIKey of 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid?
The InChIKey is TXNVMIHCCLLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O2/c1-7(2)5(8(7,9)10)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid?
3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid has a molecular weight of 299.99 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid is sourced from PubChem (CID 12748176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).