2-[(2E)-3-(dimethylamino)prop-2-enoyl]cyclopentane-1,3-dione

• ChemBase ID: 191653
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C1(C(=O)/C=C/N(C)C)C(=O)CCC1=O
• Canonical SMILES: CN(/C=C/C(=O)C1C(=O)CCC1=O)C
• InChI: InChI=1S/C10H13NO3/c1-11(2)6-5-9(14)10-7(12)3-4-8(10)13/h5-6,10H,3-4H2,1-2H3/b6-5+
• InChIKey: RPMMTCSNDKZZIR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(dimethylamino)prop-2-enoyl]cyclopentane-1,3-dione
• IUPAC Traditional name: 2-[(2E)-3-(dimethylamino)prop-2-enoyl]cyclopentane-1,3-dione

Database IDs

• PubChem SID: 164247563
• PubChem CID: 905891

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1896574
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.97846913
• LogD (pH = 7.4): -1.2999054
• Log P: -0.8944044
• Molar Refractivity: 52.5346 cm^3
• Polarizability: 19.575138 Å^3
• Polar Surface Area: 54.45 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds