3-(4-bromo-3,5-dimethylphenyl)propanoic acid

C11H13BrO2 — CID 84805494

IUPAC3-(4-bromo-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H13BrO2/c1-7-5-9(3-4-10(13)14)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyCOLXNFIHCMHPTA-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylphenyl)propanoic acid

3-(4-bromo-3,5-dimethylphenyl)propanoic acid (PubChem CID 84805494) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)propanoic acid
PubChem CID84805494
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H13BrO2/c1-7-5-9(3-4-10(13)14)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyCOLXNFIHCMHPTA-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid
CID 161469561
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
CID 57437403
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)propanoic acid (CID 84805494) is 3-(4-bromo-3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)propanoic acid is Cc1cc(CCC(=O)O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)propanoic acid?
The InChIKey is COLXNFIHCMHPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-5-9(3-4-10(13)14)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)propanoic acid?
3-(4-bromo-3,5-dimethylphenyl)propanoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84805494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).