2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid

C12H14Br2O4 — CID 107739093

IUPAC2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CO)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2O4/c1-2-3-10(12(16)17)18-11-8(13)4-7(6-15)5-9(11)14/h4-5,10,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyZIUNJKZZMQHYCY-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.34
Rot. Bonds6

About 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid (PubChem CID 107739093) has the molecular formula C12H14Br2O4 and a molecular weight of 382.05 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
PubChem CID107739093
Molecular FormulaC12H14Br2O4
Molecular Weight382.05 g/mol
Exact Mass379.93
IUPAC Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CO)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2O4/c1-2-3-10(12(16)17)18-11-8(13)4-7(6-15)5-9(11)14/h4-5,10,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyZIUNJKZZMQHYCY-UHFFFAOYSA-N
XLogP3.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-pentan-2-ylacetamide
CID 107738905
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
CID 83048971
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
(3,5-difluoro-4-pentan-2-yloxyphenyl)methanol
CID 107892314
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
CID 64667110

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid (CID 107739093) is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid is CCCC(Oc1c(Br)cc(CO)cc1Br)C(=O)O.
What is the InChIKey of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid?
The InChIKey is ZIUNJKZZMQHYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O4/c1-2-3-10(12(16)17)18-11-8(13)4-7(6-15)5-9(11)14/h4-5,10,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid?
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid has a molecular weight of 382.05 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 107739093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).