3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

C14H20O5 — CID 79624742

IUPAC3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc([C@@H](C)O)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20O5/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9,15H,8H2,1-4H3,(H,16,17)/t9-/m1/s1
InChIKeyJREFDULJTFXFEN-SECBINFHSA-N
MW268.31 g/mol
LogP2.24
Rot. Bonds6

About 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79624742) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79624742
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc([C@@H](C)O)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20O5/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9,15H,8H2,1-4H3,(H,16,17)/t9-/m1/s1
InChIKeyJREFDULJTFXFEN-SECBINFHSA-N
XLogP2.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
1-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 63364683
1-[4-(1-hydroxyethyl)-2-methoxyphenoxy]-2,3-dimethylbutan-2-ol
CID 114494404
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63364493
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355074
3-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propane-1,2-diol
CID 82851067
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 43503877
(1S)-1-[3-methoxy-4-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034187

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (CID 79624742) is 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is COc1cc([C@@H](C)O)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is JREFDULJTFXFEN-SECBINFHSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9,15H,8H2,1-4H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).