4-methyl-5-methylidene-4-(4-methylpent-3-en-1-yl)-1,3-dioxolan-2-one

• ChemBase ID: 76738
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: O1C(=C)C(OC1=O)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)OC(=O)OC1=C)C
• InChI: InChI=1S/C11H16O3/c1-8(2)6-5-7-11(4)9(3)13-10(12)14-11/h6H,3,5,7H2,1-2,4H3
• InChIKey: SEUNOWVNFRLGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-methylidene-4-(4-methylpent-3-en-1-yl)-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-methyl-5-methylidene-4-(4-methylpent-3-en-1-yl)-1,3-dioxolan-2-one
• Synonyms: 4-Methyl-5-methylene-4-(4-methylpent-3-en-1-yl)-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD00482741
• PubChem SID: 162041641
• PubChem CID: 3380256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.02534
• LogD (pH = 7.4): 3.02534
• Log P: 3.02534
• Molar Refractivity: 54.6127 cm^3
• Polarizability: 21.238798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Rare Derivatives of Natural Compounds