ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate

C18H22O4 — CID 53359657

IUPACethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
SMILESC=CCC(CCC(=O)c1ccccc1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22O4/c1-4-12-18(14(3)19,17(21)22-5-2)13-11-16(20)15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyIOULKFQTTLECEY-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate

ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate (PubChem CID 53359657) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
PubChem CID53359657
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
SMILESC=CCC(CCC(=O)c1ccccc1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22O4/c1-4-12-18(14(3)19,17(21)22-5-2)13-11-16(20)15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyIOULKFQTTLECEY-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl 2-benzoylprop-2-enoate
CID 11106461
Pibecarb
CID 71114
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
3,3,5,5-Tetramethyl-6-(4-methylbenzoyl)dihydro-2H-pyran-2,4(3H)-dione
CID 576889
6-Benzoyl-3,3,5,5-tetramethyloxane-2,4-dione
CID 2908635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate (CID 53359657) is ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate is C=CCC(CCC(=O)c1ccccc1)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate?
The InChIKey is IOULKFQTTLECEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-12-18(14(3)19,17(21)22-5-2)13-11-16(20)15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3.
What are the key properties of ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate?
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate has a molecular weight of 302.37 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate is sourced from PubChem (CID 53359657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).