2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid

C13H18O4 — CID 83042004

IUPAC2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1cccc([C@@H](C)O)c1)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-5-12(13(15)16)17-11-7-4-6-10(8-11)9(2)14/h4,6-9,12,14H,3,5H2,1-2H3,(H,15,16)/t9-,12?/m1/s1
InChIKeyZXLMJMBGZHJHBI-PKEIRNPWSA-N
MW238.28 g/mol
LogP2.37
Rot. Bonds6

About 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid

2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid (PubChem CID 83042004) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
PubChem CID83042004
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1cccc([C@@H](C)O)c1)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-5-12(13(15)16)17-11-7-4-6-10(8-11)9(2)14/h4,6-9,12,14H,3,5H2,1-2H3,(H,15,16)/t9-,12?/m1/s1
InChIKeyZXLMJMBGZHJHBI-PKEIRNPWSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-pentan-2-yloxyphenyl)ethanol
CID 107892276
2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
(2R)-2-phenoxyhexanoic acid
CID 71401043
sodium 2-phenoxypentanoate
CID 59946136
N-butyl-2-[3-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 55190064
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
1-(3-phenoxyphenyl)ethanol
CID 12882419

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid (CID 83042004) is 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid is CCCC(Oc1cccc([C@@H](C)O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid?
The InChIKey is ZXLMJMBGZHJHBI-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-5-12(13(15)16)17-11-7-4-6-10(8-11)9(2)14/h4,6-9,12,14H,3,5H2,1-2H3,(H,15,16)/t9-,12?/m1/s1.
What are the key properties of 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid?
2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid is sourced from PubChem (CID 83042004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).