3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene

C23H26O9 — CID 70388366

IUPAC3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene
SMILESCCOC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C9H12O9/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-16-9(17-7(14)3-5(10)11)18-8(15)4-6(12)13/h1-10H,11-12H2;9H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyFTKFGIBKTRSNJM-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.81
Rot. Bonds11

About 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene

3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene (PubChem CID 70388366) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene.

Molecular Properties

Compound Name3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene
PubChem CID70388366
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene
SMILESCCOC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C9H12O9/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-16-9(17-7(14)3-5(10)11)18-8(15)4-6(12)13/h1-10H,11-12H2;9H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyFTKFGIBKTRSNJM-UHFFFAOYSA-N
XLogP2.81
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene?
The IUPAC name of 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene (CID 70388366) is 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene.
What is the SMILES notation for 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene?
The canonical SMILES for 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene is CCOC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene?
The InChIKey is FTKFGIBKTRSNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C9H12O9/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-16-9(17-7(14)3-5(10)11)18-8(15)4-6(12)13/h1-10H,11-12H2;9H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene?
3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene has a molecular weight of 446.45 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene is sourced from PubChem (CID 70388366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).