ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate

C13H18O5 — CID 21224421

IUPACethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
SMILESCCOC(=O)C(O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-3-18-13(16)11(15)7-5-9-4-6-10(14)12(8-9)17-2/h4,6,8,11,14-15H,3,5,7H2,1-2H3
InChIKeyHUHRJNIXYDTOGI-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds6

About ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate

ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate (PubChem CID 21224421) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
PubChem CID21224421
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
SMILESCCOC(=O)C(O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-3-18-13(16)11(15)7-5-9-4-6-10(14)12(8-9)17-2/h4,6,8,11,14-15H,3,5,7H2,1-2H3
InChIKeyHUHRJNIXYDTOGI-UHFFFAOYSA-N
XLogP1.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
ethane;2-methoxy-4-propylphenol
CID 144852330
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
CID 175936648
CID 175936648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate (CID 21224421) is ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate is CCOC(=O)C(O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate?
The InChIKey is HUHRJNIXYDTOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-18-13(16)11(15)7-5-9-4-6-10(14)12(8-9)17-2/h4,6,8,11,14-15H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate?
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate is sourced from PubChem (CID 21224421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).