ethyl 2-acetyl-3-phenylbutanoate

C14H18O3 — CID 11128235

IUPACethyl 2-acetyl-3-phenylbutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)10(2)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3
InChIKeyMNNWWCGUHJRQRB-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-acetyl-3-phenylbutanoate

ethyl 2-acetyl-3-phenylbutanoate (PubChem CID 11128235) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-acetyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-phenylbutanoate
PubChem CID11128235
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-acetyl-3-phenylbutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)10(2)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3
InChIKeyMNNWWCGUHJRQRB-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.56
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 2-acetyl-3-phenylbutanoate?
The IUPAC name of ethyl 2-acetyl-3-phenylbutanoate (CID 11128235) is ethyl 2-acetyl-3-phenylbutanoate.
What is the SMILES notation for ethyl 2-acetyl-3-phenylbutanoate?
The canonical SMILES for ethyl 2-acetyl-3-phenylbutanoate is CCOC(=O)C(C(C)=O)C(C)c1ccccc1.
What is the InChIKey of ethyl 2-acetyl-3-phenylbutanoate?
The InChIKey is MNNWWCGUHJRQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)10(2)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-phenylbutanoate?
ethyl 2-acetyl-3-phenylbutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-phenylbutanoate is sourced from PubChem (CID 11128235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).