ethyl 2-(3,4-dihydroxyphenyl)butanoate

C12H16O4 — CID 139641530

IUPACethyl 2-(3,4-dihydroxyphenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-9(12(15)16-4-2)8-5-6-10(13)11(14)7-8/h5-7,9,13-14H,3-4H2,1-2H3
InChIKeyHDEDRKDYZPYUHL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-(3,4-dihydroxyphenyl)butanoate

ethyl 2-(3,4-dihydroxyphenyl)butanoate (PubChem CID 139641530) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxyphenyl)butanoate
PubChem CID139641530
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-(3,4-dihydroxyphenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-9(12(15)16-4-2)8-5-6-10(13)11(14)7-8/h5-7,9,13-14H,3-4H2,1-2H3
InChIKeyHDEDRKDYZPYUHL-UHFFFAOYSA-N
XLogP2.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
CID 152643870
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
CID 174998023
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
CID 139626816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)butanoate?
The IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)butanoate (CID 139641530) is ethyl 2-(3,4-dihydroxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxyphenyl)butanoate?
The canonical SMILES for ethyl 2-(3,4-dihydroxyphenyl)butanoate is CCOC(=O)C(CC)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-(3,4-dihydroxyphenyl)butanoate?
The InChIKey is HDEDRKDYZPYUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-9(12(15)16-4-2)8-5-6-10(13)11(14)7-8/h5-7,9,13-14H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dihydroxyphenyl)butanoate?
ethyl 2-(3,4-dihydroxyphenyl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxyphenyl)butanoate is sourced from PubChem (CID 139641530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).