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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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).