3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid

C13H16O5 — CID 103973782

IUPAC3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-18-12(17)13(2,11(15)16)8-9-4-6-10(14)7-5-9/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyQQCSYDZAFHWTOI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.59
Rot. Bonds5

About 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid

3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 103973782) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID103973782
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-18-12(17)13(2,11(15)16)8-9-4-6-10(14)7-5-9/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyQQCSYDZAFHWTOI-UHFFFAOYSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 103973782) is 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is QQCSYDZAFHWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-18-12(17)13(2,11(15)16)8-9-4-6-10(14)7-5-9/h4-7,14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 103973782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).