2-[4-(1-hydroxyethyl)phenoxy]butanoic acid

C12H16O4 — CID 64661160

IUPAC2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(C)O)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15)
InChIKeyDDABFSTXHFGNKV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid

2-[4-(1-hydroxyethyl)phenoxy]butanoic acid (PubChem CID 64661160) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
PubChem CID64661160
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(C)O)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15)
InChIKeyDDABFSTXHFGNKV-UHFFFAOYSA-N
XLogP1.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667116
3-methoxy-2-(4-propan-2-ylphenoxy)propanoic acid
CID 103223931
2-[4-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylpropanamide
CID 63364137
(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
CID 67650862
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid (CID 64661160) is 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid is CCC(Oc1ccc(C(C)O)cc1)C(=O)O.
What is the InChIKey of 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid?
The InChIKey is DDABFSTXHFGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid?
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 64661160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).