3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid

C14H20O4 — CID 79624226

IUPAC3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC[C@@H](O)c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-4-12(15)10-5-7-11(8-6-10)18-9-14(2,3)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyQLNPTEQYXXJJLJ-GFCCVEGCSA-N
MW252.31 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79624226) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79624226
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC[C@@H](O)c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-4-12(15)10-5-7-11(8-6-10)18-9-14(2,3)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyQLNPTEQYXXJJLJ-GFCCVEGCSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-hydroxypropyl)phenoxy]-2-methylpropan-2-ol
CID 60883807
1-[4-(1-hydroxypropyl)phenoxy]-2-methylbutan-2-ol
CID 114494418
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
3-[2-(1-hydroxypropyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624419
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
3-[4-[(1S)-1-hydroxypropyl]phenoxy]propanamide
CID 78932628
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
(1S)-1-[4-(ethoxymethoxy)phenyl]propan-1-ol
CID 79005366
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid (CID 79624226) is 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid is CC[C@@H](O)c1ccc(OCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is QLNPTEQYXXJJLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-12(15)10-5-7-11(8-6-10)18-9-14(2,3)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).