(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid

C11H14O4 — CID 103547969

IUPAC(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccc(CO)cc1
InChIInChI=1S/C11H14O4/c1-8(6-11(13)14)15-10-4-2-9(7-12)3-5-10/h2-5,8,12H,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyDUJRCRVJHWTIIS-QMMMGPOBSA-N
MW210.23 g/mol
LogP1.42
Rot. Bonds5

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

(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid (PubChem CID 103547969) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
PubChem CID103547969
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccc(CO)cc1
InChIInChI=1S/C11H14O4/c1-8(6-11(13)14)15-10-4-2-9(7-12)3-5-10/h2-5,8,12H,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyDUJRCRVJHWTIIS-QMMMGPOBSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylphenoxy)butanoic acid
CID 43535961
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
[4-[(2R)-2-(4-methylphenoxy)propyl]phenyl]methanol
CID 124567142
[4-[2-[4-(hydroxymethyl)phenoxy]propoxy]phenyl]methanol
CID 118229829
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830
4-(4-ethylphenoxy)pentan-2-one
CID 64698154
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid
CID 103547866

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid?
The IUPAC name of (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid (CID 103547969) is (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid.
What is the SMILES notation for (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid?
The canonical SMILES for (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid is C[C@@H](CC(=O)O)Oc1ccc(CO)cc1.
What is the InChIKey of (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid?
The InChIKey is DUJRCRVJHWTIIS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14O4/c1-8(6-11(13)14)15-10-4-2-9(7-12)3-5-10/h2-5,8,12H,6-7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid?
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid is sourced from PubChem (CID 103547969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).