(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid

C12H16O5 — CID 1268135

IUPAC(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(CO)c(OC)c1)C(=O)O
InChIInChI=1S/C12H16O5/c1-3-10(12(14)15)17-9-5-4-8(7-13)11(6-9)16-2/h4-6,10,13H,3,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLXAVCFDWHMZCJH-JTQLQIEISA-N
MW240.25 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid

(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid (PubChem CID 1268135) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
PubChem CID1268135
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(CO)c(OC)c1)C(=O)O
InChIInChI=1S/C12H16O5/c1-3-10(12(14)15)17-9-5-4-8(7-13)11(6-9)16-2/h4-6,10,13H,3,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLXAVCFDWHMZCJH-JTQLQIEISA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
CID 175850225
2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid;N-methyl-1,1-diphenylmethanamine
CID 66992280
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
CID 113438827
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
3-(2,4-dimethoxyphenyl)-2-propoxypropanoic acid
CID 133241144
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
3-(2,4-dimethoxyphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133241119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid?
The IUPAC name of (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid (CID 1268135) is (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid is CC[C@H](Oc1ccc(CO)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid?
The InChIKey is LXAVCFDWHMZCJH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O5/c1-3-10(12(14)15)17-9-5-4-8(7-13)11(6-9)16-2/h4-6,10,13H,3,7H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid?
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 1268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).