ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid

C24H28O6 — CID 159593706

IUPACethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
SMILESCCC(C(=O)O)C(=O)Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/2C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10;1-2-10(12(14)15)11(13)8-9-6-4-3-5-7-9/h3-7H,2,8-9H2,1H3;3-7,10H,2,8H2,1H3,(H,14,15)
InChIKeyMKODQTXHIIOHFU-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.66
Rot. Bonds10

About ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid

ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid (PubChem CID 159593706) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
PubChem CID159593706
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
SMILESCCC(C(=O)O)C(=O)Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/2C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10;1-2-10(12(14)15)11(13)8-9-6-4-3-5-7-9/h3-7H,2,8-9H2,1H3;3-7,10H,2,8H2,1H3,(H,14,15)
InChIKeyMKODQTXHIIOHFU-UHFFFAOYSA-N
XLogP3.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 130210104
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
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CID 14099759

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid?
The IUPAC name of ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid (CID 159593706) is ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid.
What is the SMILES notation for ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid?
The canonical SMILES for ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid is CCC(C(=O)O)C(=O)Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid?
The InChIKey is MKODQTXHIIOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10;1-2-10(12(14)15)11(13)8-9-6-4-3-5-7-9/h3-7H,2,8-9H2,1H3;3-7,10H,2,8H2,1H3,(H,14,15).
What are the key properties of ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid?
ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid has a molecular weight of 412.48 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 159593706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).