diethyl 3-oxo-2-phenylpentanedioate

C15H18O5 — CID 22022915

IUPACdiethyl 3-oxo-2-phenylpentanedioate
SMILESCCOC(=O)CC(=O)C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-19-13(17)10-12(16)14(15(18)20-4-2)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3
InChIKeySNMLEDMDKYDSCD-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.86
Rot. Bonds7

About diethyl 3-oxo-2-phenylpentanedioate

diethyl 3-oxo-2-phenylpentanedioate (PubChem CID 22022915) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is diethyl 3-oxo-2-phenylpentanedioate.

Molecular Properties

Compound Namediethyl 3-oxo-2-phenylpentanedioate
PubChem CID22022915
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namediethyl 3-oxo-2-phenylpentanedioate
SMILESCCOC(=O)CC(=O)C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-19-13(17)10-12(16)14(15(18)20-4-2)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3
InChIKeySNMLEDMDKYDSCD-UHFFFAOYSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-2-phenylpentanoate
CID 57306037
diethyl 3-oxo-2-pyridin-4-ylpentanedioate
CID 22022924
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
CID 102588141
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxo-2-phenylpentanedioate?
The IUPAC name of diethyl 3-oxo-2-phenylpentanedioate (CID 22022915) is diethyl 3-oxo-2-phenylpentanedioate.
What is the SMILES notation for diethyl 3-oxo-2-phenylpentanedioate?
The canonical SMILES for diethyl 3-oxo-2-phenylpentanedioate is CCOC(=O)CC(=O)C(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 3-oxo-2-phenylpentanedioate?
The InChIKey is SNMLEDMDKYDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-19-13(17)10-12(16)14(15(18)20-4-2)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3.
What are the key properties of diethyl 3-oxo-2-phenylpentanedioate?
diethyl 3-oxo-2-phenylpentanedioate has a molecular weight of 278.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-2-phenylpentanedioate is sourced from PubChem (CID 22022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).