3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid

C21H33BrO4 — CID 140974935

IUPAC3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
SMILESCC(C)(O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)O
InChIInChI=1S/C21H33BrO4/c1-21(2,25)14-8-16-26-19-11-7-10-17(9-5-3-4-6-15-22)18(19)12-13-20(23)24/h7,10-11,25H,3-6,8-9,12-16H2,1-2H3,(H,23,24)
InChIKeyKRVBKWGOSSPZNK-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.13
Rot. Bonds14

About 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid

3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid (PubChem CID 140974935) has the molecular formula C21H33BrO4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
PubChem CID140974935
Molecular FormulaC21H33BrO4
Molecular Weight429.40 g/mol
Exact Mass428.16
IUPAC Name3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
SMILESCC(C)(O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)O
InChIInChI=1S/C21H33BrO4/c1-21(2,25)14-8-16-26-19-11-7-10-17(9-5-3-4-6-15-22)18(19)12-13-20(23)24/h7,10-11,25H,3-6,8-9,12-16H2,1-2H3,(H,23,24)
InChIKeyKRVBKWGOSSPZNK-UHFFFAOYSA-N
XLogP5.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
CID 10460591
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
CID 46928984
4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46929167
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid
CID 46888197
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46929080
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid (CID 140974935) is 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid is CC(C)(O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)O.
What is the InChIKey of 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid?
The InChIKey is KRVBKWGOSSPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO4/c1-21(2,25)14-8-16-26-19-11-7-10-17(9-5-3-4-6-15-22)18(19)12-13-20(23)24/h7,10-11,25H,3-6,8-9,12-16H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid?
3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid has a molecular weight of 429.40 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid is sourced from PubChem (CID 140974935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).