ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate

C15H18O3 — CID 124860982

IUPACethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1c(C)cccc1C)C(C)=O
InChIInChI=1S/C15H18O3/c1-5-18-15(17)14(12(4)16)9-13-10(2)7-6-8-11(13)3/h6-9H,5H2,1-4H3/b14-9-
InChIKeyFPEBHGKOFMDFIU-ZROIWOOFSA-N
MW246.31 g/mol
LogP2.84
Rot. Bonds4

About ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate (PubChem CID 124860982) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
PubChem CID124860982
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1c(C)cccc1C)C(C)=O
InChIInChI=1S/C15H18O3/c1-5-18-15(17)14(12(4)16)9-13-10(2)7-6-8-11(13)3/h6-9H,5H2,1-4H3/b14-9-
InChIKeyFPEBHGKOFMDFIU-ZROIWOOFSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate (CID 124860982) is ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1c(C)cccc1C)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate?
The InChIKey is FPEBHGKOFMDFIU-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-18-15(17)14(12(4)16)9-13-10(2)7-6-8-11(13)3/h6-9H,5H2,1-4H3/b14-9-.
What are the key properties of ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate has a molecular weight of 246.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 124860982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).