2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid

C13H17BrO3 — CID 20992200

IUPAC2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
SMILESCc1c(Br)ccc(OC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C13H17BrO3/c1-7(2)12(13(15)16)17-11-6-5-10(14)8(3)9(11)4/h5-7,12H,1-4H3,(H,15,16)
InChIKeyNANFUXONYJCQRS-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid

2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid (PubChem CID 20992200) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
PubChem CID20992200
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
SMILESCc1c(Br)ccc(OC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C13H17BrO3/c1-7(2)12(13(15)16)17-11-6-5-10(14)8(3)9(11)4/h5-7,12H,1-4H3,(H,15,16)
InChIKeyNANFUXONYJCQRS-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid (CID 20992200) is 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid is Cc1c(Br)ccc(OC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid?
The InChIKey is NANFUXONYJCQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-7(2)12(13(15)16)17-11-6-5-10(14)8(3)9(11)4/h5-7,12H,1-4H3,(H,15,16).
What are the key properties of 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid?
2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 20992200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).