ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate

C14H16O3 — CID 5388609

IUPACethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1cccc(C)c1)C(C)=O
InChIInChI=1S/C14H16O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3/b13-9-
InChIKeyZUQVRBVENDAGKD-LCYFTJDESA-N
MW232.28 g/mol
LogP2.53
Rot. Bonds4

About ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate (PubChem CID 5388609) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate
PubChem CID5388609
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1cccc(C)c1)C(C)=O
InChIInChI=1S/C14H16O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3/b13-9-
InChIKeyZUQVRBVENDAGKD-LCYFTJDESA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate (CID 5388609) is ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1cccc(C)c1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate?
The InChIKey is ZUQVRBVENDAGKD-LCYFTJDESA-N. The full InChI is InChI=1S/C14H16O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3/b13-9-.
What are the key properties of ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 5388609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).