3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid

C11H12O5 — CID 16781603

IUPAC3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESCCOc1cc(CC(=O)C(=O)O)ccc1O
InChIInChI=1S/C11H12O5/c1-2-16-10-6-7(3-4-8(10)12)5-9(13)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,14,15)
InChIKeyRKILNZQPMQIQTL-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.99
Rot. Bonds5

About 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid

3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid (PubChem CID 16781603) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
PubChem CID16781603
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESCCOc1cc(CC(=O)C(=O)O)ccc1O
InChIInChI=1S/C11H12O5/c1-2-16-10-6-7(3-4-8(10)12)5-9(13)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,14,15)
InChIKeyRKILNZQPMQIQTL-UHFFFAOYSA-N
XLogP0.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
CID 131831953
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
2-(3-ethoxy-4-hydroxyphenyl)-N'-hydroxyethanimidamide
CID 59395610
2-(3-ethoxy-4-hydroxyphenyl)ethanimidamide
CID 91756255
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;2-phenylethanol
CID 137372095

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid (CID 16781603) is 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid is CCOc1cc(CC(=O)C(=O)O)ccc1O.
What is the InChIKey of 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid?
The InChIKey is RKILNZQPMQIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-16-10-6-7(3-4-8(10)12)5-9(13)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,14,15).
What are the key properties of 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid?
3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 16781603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).