4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid

C11H10Br2O3 — CID 57064682

IUPAC4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid
SMILESC=C(CCOc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C11H10Br2O3/c1-7(11(14)15)5-6-16-10-8(12)3-2-4-9(10)13/h2-4H,1,5-6H2,(H,14,15)
InChIKeyOULFMOHCTUESRP-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.62
Rot. Bonds5

About 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid

4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid (PubChem CID 57064682) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid
PubChem CID57064682
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Name4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid
SMILESC=C(CCOc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C11H10Br2O3/c1-7(11(14)15)5-6-16-10-8(12)3-2-4-9(10)13/h2-4H,1,5-6H2,(H,14,15)
InChIKeyOULFMOHCTUESRP-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid?
The IUPAC name of 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid (CID 57064682) is 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid is C=C(CCOc1c(Br)cccc1Br)C(=O)O.
What is the InChIKey of 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid?
The InChIKey is OULFMOHCTUESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-7(11(14)15)5-6-16-10-8(12)3-2-4-9(10)13/h2-4H,1,5-6H2,(H,14,15).
What are the key properties of 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid?
4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid has a molecular weight of 350.01 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid is sourced from PubChem (CID 57064682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).