3-[(2E)-3-(dimethylamino)prop-2-enoyl]-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

• ChemBase ID: 61188
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C1(=O)C(C(=O)C=C(O1)C)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)C1C(=O)OC(=CC1=O)C)C
• InChI: InChI=1S/C11H13NO4/c1-7-6-9(14)10(11(15)16-7)8(13)4-5-12(2)3/h4-6,10H,1-3H3/b5-4+
• InChIKey: MSHRPAGNDWEUJF-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(dimethylamino)prop-2-enoyl]-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
• IUPAC Traditional name: 3-[(2E)-3-(dimethylamino)prop-2-enoyl]-6-methyl-3H-pyran-2,4-dione
• Synonyms: 3-[(2E)-3-(Dimethylamino)prop-2-enoyl]-6-methyl-2H-pyran-2,4(3H)-dione; (E)-3-(3-(dimethylamino)acryloyl)-6-methyl-2H-pyran-2,4(3H)-dione

Database IDs

• MDL Number: MFCD09996842
• PubChem SID: 162026929
• PubChem CID: 15257689

CALCULATED PROPERTIES

• Acid pKa: 0.5086258
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.99988186
• LogD (pH = 7.4): -1.0783373
• Log P: -0.9888486
• Molar Refractivity: 59.6862 cm^3
• Polarizability: 21.8905 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false