3,3,5,5-tetramethyl-6-[(1E)-prop-1-en-1-yl]oxane-2,4-dione

• ChemBase ID: 187627
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1(C(=O)C(C(OC1=O)/C=C/C)(C)C)(C)C
• Canonical SMILES: C/C=C/C1OC(=O)C(C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C12H18O3/c1-6-7-8-11(2,3)9(13)12(4,5)10(14)15-8/h6-8H,1-5H3/b7-6+
• InChIKey: GXSBHXOJAAYYKJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethyl-6-[(1E)-prop-1-en-1-yl]oxane-2,4-dione
• IUPAC Traditional name: 3,3,5,5-tetramethyl-6-[(1E)-prop-1-en-1-yl]oxane-2,4-dione

Database IDs

• PubChem SID: 164243537
• PubChem CID: 5798917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4583972
• LogD (pH = 7.4): 3.4583972
• Log P: 3.4583972
• Molar Refractivity: 58.1057 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds