3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid

C15H20O5 — CID 103985457

IUPAC3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
SMILESCCOCC(C(=O)O)(C(=O)OCC)c1ccccc1C
InChIInChI=1S/C15H20O5/c1-4-19-10-15(13(16)17,14(18)20-5-2)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyWVZORNQKXOWNNI-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.92
Rot. Bonds7

About 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid

3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid (PubChem CID 103985457) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
PubChem CID103985457
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
SMILESCCOCC(C(=O)O)(C(=O)OCC)c1ccccc1C
InChIInChI=1S/C15H20O5/c1-4-19-10-15(13(16)17,14(18)20-5-2)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyWVZORNQKXOWNNI-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-(ethoxymethyl)-3-methoxy-2-phenylpropanoate
CID 142276862
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid (CID 103985457) is 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid is CCOCC(C(=O)O)(C(=O)OCC)c1ccccc1C.
What is the InChIKey of 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid?
The InChIKey is WVZORNQKXOWNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-10-15(13(16)17,14(18)20-5-2)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid?
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 103985457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).