ethyl (3R)-3-(2-hydroxyphenyl)pentanoate

C13H18O3 — CID 134944349

IUPACethyl (3R)-3-(2-hydroxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](CC)c1ccccc1O
InChIInChI=1S/C13H18O3/c1-3-10(9-13(15)16-4-2)11-7-5-6-8-12(11)14/h5-8,10,14H,3-4,9H2,1-2H3/t10-/m1/s1
InChIKeyPDQHAVDLRXSTJJ-SNVBAGLBSA-N
MW222.28 g/mol
LogP2.84
Rot. Bonds5

About ethyl (3R)-3-(2-hydroxyphenyl)pentanoate

ethyl (3R)-3-(2-hydroxyphenyl)pentanoate (PubChem CID 134944349) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (3R)-3-(2-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(2-hydroxyphenyl)pentanoate
PubChem CID134944349
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (3R)-3-(2-hydroxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](CC)c1ccccc1O
InChIInChI=1S/C13H18O3/c1-3-10(9-13(15)16-4-2)11-7-5-6-8-12(11)14/h5-8,10,14H,3-4,9H2,1-2H3/t10-/m1/s1
InChIKeyPDQHAVDLRXSTJJ-SNVBAGLBSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
CID 174422298
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(2-hydroxyphenyl)pentanoate?
The IUPAC name of ethyl (3R)-3-(2-hydroxyphenyl)pentanoate (CID 134944349) is ethyl (3R)-3-(2-hydroxyphenyl)pentanoate.
What is the SMILES notation for ethyl (3R)-3-(2-hydroxyphenyl)pentanoate?
The canonical SMILES for ethyl (3R)-3-(2-hydroxyphenyl)pentanoate is CCOC(=O)C[C@@H](CC)c1ccccc1O.
What is the InChIKey of ethyl (3R)-3-(2-hydroxyphenyl)pentanoate?
The InChIKey is PDQHAVDLRXSTJJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10(9-13(15)16-4-2)11-7-5-6-8-12(11)14/h5-8,10,14H,3-4,9H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-(2-hydroxyphenyl)pentanoate?
ethyl (3R)-3-(2-hydroxyphenyl)pentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(2-hydroxyphenyl)pentanoate is sourced from PubChem (CID 134944349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).