4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid

C13H17BrO3 — CID 107722381

IUPAC4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
SMILESCc1cc(OC(C)CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H17BrO3/c1-8-6-11(7-9(2)13(8)14)17-10(3)4-5-12(15)16/h6-7,10H,4-5H2,1-3H3,(H,15,16)
InChIKeySUHMUYMRBDODMH-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.70
Rot. Bonds5

About 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid

4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid (PubChem CID 107722381) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
PubChem CID107722381
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
SMILESCc1cc(OC(C)CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H17BrO3/c1-8-6-11(7-9(2)13(8)14)17-10(3)4-5-12(15)16/h6-7,10H,4-5H2,1-3H3,(H,15,16)
InChIKeySUHMUYMRBDODMH-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
CID 107722370
4-(4-methylphenoxy)pentanoic acid
CID 62214144
4-(4-carbamoyl-2,6-dimethylphenoxy)pentanoic acid
CID 65454291
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
4-(3-acetylphenoxy)pentanoic acid
CID 62213253
4-(2,4-dibromophenoxy)pentanoic acid
CID 62214514
4-[4-(2-methylbutan-2-yl)phenoxy]pentanoic acid
CID 62214691
4-[3-(methoxymethyl)phenoxy]pentanoic acid
CID 63986541
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
4-(3-chloro-4-cyanophenoxy)pentanoic acid
CID 102723946
3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950905
3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
CID 158348793

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid (CID 107722381) is 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid is Cc1cc(OC(C)CCC(=O)O)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid?
The InChIKey is SUHMUYMRBDODMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8-6-11(7-9(2)13(8)14)17-10(3)4-5-12(15)16/h6-7,10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid?
4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid is sourced from PubChem (CID 107722381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).