1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

• ChemBase ID: 125952
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O1OC2(C=CC1(C)CC2)C(C)C
• Canonical SMILES: CC(C12CCC(OO1)(C=C2)C)C
• InChI: InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3
• InChIKey: MGYMHQJELJYRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
• IUPAC Traditional name: ascaridole
• Synonyms: Ascaridole

Database IDs

• CAS Number: 512-85-6
• PubChem SID: 162220295
• PubChem CID: 10545
• CHEBI ID: 2866
• CHEMBL: 467614
• Chemspider ID: 10105
• Wikipedia Title: Ascaridole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6383898
• LogD (pH = 7.4): 2.6383898
• Log P: 2.6383898
• Molar Refractivity: 47.5968 cm^3
• Polarizability: 18.832146 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3.3 °C
• Boiling Point: 40 °C at 0.2 mmHg
• Density: 1.010 g/cm^3