3-oxo-3-(1-phenylpropan-2-yloxy)propanoate

C12H13O4- — CID 22273752

IUPAC3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
SMILESCC(Cc1ccccc1)OC(=O)CC(=O)[O-]
InChIInChI=1S/C12H14O4/c1-9(16-12(15)8-11(13)14)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)/p-1
InChIKeyVESMJIYVGFOZEV-UHFFFAOYSA-M
MW221.23 g/mol
LogP0.30
Rot. Bonds5

About 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate

3-oxo-3-(1-phenylpropan-2-yloxy)propanoate (PubChem CID 22273752) has the molecular formula C12H13O4- and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate.

Molecular Properties

Compound Name3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
PubChem CID22273752
Molecular FormulaC12H13O4-
Molecular Weight221.23 g/mol
Exact Mass221.08
IUPAC Name3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
SMILESCC(Cc1ccccc1)OC(=O)CC(=O)[O-]
InChIInChI=1S/C12H14O4/c1-9(16-12(15)8-11(13)14)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)/p-1
InChIKeyVESMJIYVGFOZEV-UHFFFAOYSA-M
XLogP0.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-oxo-5-phenylpentanoate
CID 23004149
phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
CID 142299066
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
1-phenylpropan-2-yl 3-aminobut-2-enoate
CID 70398022
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
methyl 2-methyl-3-phenylpropanoate
CID 11105919
1-bromopropan-2-yl 2-phenylacetate
CID 102297805

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate?
The IUPAC name of 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate (CID 22273752) is 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate.
What is the SMILES notation for 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate?
The canonical SMILES for 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate is CC(Cc1ccccc1)OC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate?
The InChIKey is VESMJIYVGFOZEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O4/c1-9(16-12(15)8-11(13)14)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)/p-1.
What are the key properties of 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate?
3-oxo-3-(1-phenylpropan-2-yloxy)propanoate has a molecular weight of 221.23 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-phenylpropan-2-yloxy)propanoate is sourced from PubChem (CID 22273752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).