ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate

C15H20O3 — CID 10490780

IUPACethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C15H20O3/c1-4-18-15(17)14(11(2)3)13(16)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKeyGLMIDTBEENEUNW-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate

ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate (PubChem CID 10490780) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate
PubChem CID10490780
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C15H20O3/c1-4-18-15(17)14(11(2)3)13(16)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKeyGLMIDTBEENEUNW-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate (CID 10490780) is ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate is CCOC(=O)C(C(=O)Cc1ccccc1)C(C)C.
What is the InChIKey of ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate?
The InChIKey is GLMIDTBEENEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-18-15(17)14(11(2)3)13(16)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3.
What are the key properties of ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate?
ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 10490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).