3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid

C14H20O4 — CID 139838830

IUPAC3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
SMILESCCC(C)(C)c1cc(OCCC(=O)O)ccc1O
InChIInChI=1S/C14H20O4/c1-4-14(2,3)11-9-10(5-6-12(11)15)18-8-7-13(16)17/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyAREFETBBWYIWEA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid

3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid (PubChem CID 139838830) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
PubChem CID139838830
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
SMILESCCC(C)(C)c1cc(OCCC(=O)O)ccc1O
InChIInChI=1S/C14H20O4/c1-4-14(2,3)11-9-10(5-6-12(11)15)18-8-7-13(16)17/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyAREFETBBWYIWEA-UHFFFAOYSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-(2-hydroxyethoxy)phenol
CID 18353567
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
CID 102176985
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)phenoxy]propanoic acid
CID 172634530
2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 123715376
3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
CID 63841466
methane;2-(2-methylbutan-2-yl)benzene-1,4-diol;tungsten
CID 159220306
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid (CID 139838830) is 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid is CCC(C)(C)c1cc(OCCC(=O)O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid?
The InChIKey is AREFETBBWYIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-14(2,3)11-9-10(5-6-12(11)15)18-8-7-13(16)17/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid?
3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 139838830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).