(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid

C12H16O4 — CID 107711645

IUPAC(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccccc1CCO
InChIInChI=1S/C12H16O4/c1-9(8-12(14)15)16-11-5-3-2-4-10(11)6-7-13/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOJGUZPGLAXLXJW-VIFPVBQESA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds6

About (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid

(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid (PubChem CID 107711645) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
PubChem CID107711645
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccccc1CCO
InChIInChI=1S/C12H16O4/c1-9(8-12(14)15)16-11-5-3-2-4-10(11)6-7-13/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOJGUZPGLAXLXJW-VIFPVBQESA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
2-[2-(1-phenylethoxy)phenyl]ethanol
CID 107713134
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
3-(2,3-dihydroxyphenoxy)butanoic acid
CID 42605052
2-[2-(2-hydroxyethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 107713094
(3R)-3-(2,3-difluorophenoxy)butanoic acid
CID 94985896
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
ethyl 2-fluoro-2-[2-(2-hydroxyethyl)phenoxy]acetate
CID 107711553
2-[2-(3,3-dimethylbutan-2-yloxy)phenyl]acetic acid
CID 117054311
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
N-cyclopentyl-2-[2-(2-hydroxyethyl)phenoxy]propanamide
CID 107713127

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid?
The IUPAC name of (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid (CID 107711645) is (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid?
The canonical SMILES for (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid is C[C@@H](CC(=O)O)Oc1ccccc1CCO.
What is the InChIKey of (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid?
The InChIKey is OJGUZPGLAXLXJW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O4/c1-9(8-12(14)15)16-11-5-3-2-4-10(11)6-7-13/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid?
(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 107711645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).