3-oxo-3-(2-phenylethenoxy)propanoic acid

C11H10O4 — CID 89421619

IUPAC3-oxo-3-(2-phenylethenoxy)propanoic acid
SMILESO=C(O)CC(=O)OC=Cc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)8-11(14)15-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
InChIKeyCLFZQWUSWDHJMD-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.68
Rot. Bonds4

About 3-oxo-3-(2-phenylethenoxy)propanoic acid

3-oxo-3-(2-phenylethenoxy)propanoic acid (PubChem CID 89421619) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-oxo-3-(2-phenylethenoxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(2-phenylethenoxy)propanoic acid
PubChem CID89421619
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-oxo-3-(2-phenylethenoxy)propanoic acid
SMILESO=C(O)CC(=O)OC=Cc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)8-11(14)15-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
InChIKeyCLFZQWUSWDHJMD-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethenyl propanoate
CID 15502186
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl 2-oxobutanoate
CID 68843055
2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
CID 174542886
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
2-phenylethenyl 2,3-dihydroxypropanoate
CID 141412154
2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
CID 174542876
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
2-phenylethenyl prop-2-enoate;silyloxysilane
CID 173165185

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2-phenylethenoxy)propanoic acid?
The IUPAC name of 3-oxo-3-(2-phenylethenoxy)propanoic acid (CID 89421619) is 3-oxo-3-(2-phenylethenoxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(2-phenylethenoxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(2-phenylethenoxy)propanoic acid is O=C(O)CC(=O)OC=Cc1ccccc1.
What is the InChIKey of 3-oxo-3-(2-phenylethenoxy)propanoic acid?
The InChIKey is CLFZQWUSWDHJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(13)8-11(14)15-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13).
What are the key properties of 3-oxo-3-(2-phenylethenoxy)propanoic acid?
3-oxo-3-(2-phenylethenoxy)propanoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2-phenylethenoxy)propanoic acid is sourced from PubChem (CID 89421619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).