6,6-dimethyl-2-propyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-one

• ChemBase ID: 180684
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c12c(oc(n1)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCc1oc2c(n1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C12H17NO2/c1-4-5-10-13-11-8(14)6-12(2,3)7-9(11)15-10/h4-7H2,1-3H3
• InChIKey: XXZXFJKESMKRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2-propyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-one
• IUPAC Traditional name: 6,6-dimethyl-2-propyl-5,7-dihydro-1,3-benzoxazol-4-one

Database IDs

• PubChem SID: 164236594
• PubChem CID: 927465

CALCULATED PROPERTIES

• Acid pKa: 15.506051
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2281954
• LogD (pH = 7.4): 2.2281954
• Log P: 2.2281954
• Molar Refractivity: 57.3879 cm^3
• Polarizability: 22.142565 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds