ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate

C13H18O4 — CID 125042068

IUPACethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
SMILESCCOC(=O)C[C@@H](COC)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-3-17-13(15)8-11(9-16-2)10-5-4-6-12(14)7-10/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyQYSKOWYJCSEORS-NSHDSACASA-N
MW238.28 g/mol
LogP2.08
Rot. Bonds6

About ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate

ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate (PubChem CID 125042068) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
PubChem CID125042068
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
SMILESCCOC(=O)C[C@@H](COC)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-3-17-13(15)8-11(9-16-2)10-5-4-6-12(14)7-10/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyQYSKOWYJCSEORS-NSHDSACASA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 118653603
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 95793166
ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 71692313
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate?
The IUPAC name of ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate (CID 125042068) is ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate.
What is the SMILES notation for ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate?
The canonical SMILES for ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate is CCOC(=O)C[C@@H](COC)c1cccc(O)c1.
What is the InChIKey of ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate?
The InChIKey is QYSKOWYJCSEORS-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O4/c1-3-17-13(15)8-11(9-16-2)10-5-4-6-12(14)7-10/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate?
ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate has a molecular weight of 238.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate is sourced from PubChem (CID 125042068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).