(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid

C13H14O4 — CID 12735065

IUPAC(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
SMILESCOC(=O)C/C(=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)7-11(13(15)16)8-12(14)17-2/h3-7H,8H2,1-2H3,(H,15,16)/b11-7-
InChIKeyMWDMHUBOAPXVQW-XFFZJAGNSA-N
MW234.25 g/mol
LogP2.03
Rot. Bonds4

About (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid

(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 12735065) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
PubChem CID12735065
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
SMILESCOC(=O)C/C(=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)7-11(13(15)16)8-12(14)17-2/h3-7H,8H2,1-2H3,(H,15,16)/b11-7-
InChIKeyMWDMHUBOAPXVQW-XFFZJAGNSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid (CID 12735065) is (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid is COC(=O)C/C(=C/c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is MWDMHUBOAPXVQW-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)7-11(13(15)16)8-12(14)17-2/h3-7H,8H2,1-2H3,(H,15,16)/b11-7-.
What are the key properties of (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid?
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 12735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).