methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate

C13H18O4 — CID 55189877

IUPACmethyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccccc1[C@@H](C)O
InChIInChI=1S/C13H18O4/c1-10(14)11-6-3-4-7-12(11)17-9-5-8-13(15)16-2/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyUWSVOSMGXNUNQB-SNVBAGLBSA-N
MW238.28 g/mol
LogP2.07
Rot. Bonds6

About methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate

methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate (PubChem CID 55189877) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
PubChem CID55189877
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccccc1[C@@H](C)O
InChIInChI=1S/C13H18O4/c1-10(14)11-6-3-4-7-12(11)17-9-5-8-13(15)16-2/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyUWSVOSMGXNUNQB-SNVBAGLBSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
1-[2-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410264
1-[2-(4-methylpentoxy)phenyl]ethanol
CID 112684876
(1R)-1-[2-(3-fluoropropoxy)phenyl]ethanol
CID 81114221
1-(2-propoxyphenyl)ethanol
CID 43503976
(1S)-1-[2-(2-hydroxyethoxy)phenyl]ethanol
CID 78931625
5-[2-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 63364920
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
methyl 3-[2-(1-hydroxyethyl)-5-methoxyphenoxy]propanoate
CID 82001396
butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate (CID 55189877) is methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate is COC(=O)CCCOc1ccccc1[C@@H](C)O.
What is the InChIKey of methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate?
The InChIKey is UWSVOSMGXNUNQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(14)11-6-3-4-7-12(11)17-9-5-8-13(15)16-2/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate?
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate has a molecular weight of 238.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate is sourced from PubChem (CID 55189877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).