3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid

C9H14O5 — CID 103973494

IUPAC3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)C1CCOC1
InChIInChI=1S/C9H14O5/c1-2-14-9(12)7(8(10)11)6-3-4-13-5-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyKNRYUYSSQDYPQC-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.29
Rot. Bonds4

About 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid

3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid (PubChem CID 103973494) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
PubChem CID103973494
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)C1CCOC1
InChIInChI=1S/C9H14O5/c1-2-14-9(12)7(8(10)11)6-3-4-13-5-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyKNRYUYSSQDYPQC-UHFFFAOYSA-N
XLogP0.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.29
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

3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
ethyl 2-(cyclohexylamino)-2-(oxolan-3-yl)acetate
CID 54892505
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl 3-(oxolan-3-yl)-3-(propylamino)propanoate
CID 65235685
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
(2S)-2-amino-2-[(3R)-oxolan-3-yl]acetic acid
CID 14962798
ethyl 2-[2-(dimethylamino)ethylamino]-2-(oxolan-3-yl)acetate
CID 54895186
2-amino-3-(oxolan-3-yl)butanoic acid
CID 164654372
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate
CID 64528026
ethyl 2-[2-amino-2-(oxolan-3-yl)ethyl]sulfonylacetate
CID 104754116

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid (CID 103973494) is 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid is CCOC(=O)C(C(=O)O)C1CCOC1.
What is the InChIKey of 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The InChIKey is KNRYUYSSQDYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-14-9(12)7(8(10)11)6-3-4-13-5-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 103973494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).