9-(propan-2-yl)-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-ene

• ChemBase ID: 183436
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: C12=CCCCC1C(OC1C2CCCC1)C(C)C
• Canonical SMILES: CC(C1OC2CCCCC2C2=CCCCC12)C
• InChI: InChI=1S/C16H26O/c1-11(2)16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)17-16/h7,11,13-16H,3-6,8-10H2,1-2H3
• InChIKey: WUODFZJMRMJWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(propan-2-yl)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-ene
• IUPAC Traditional name: 9-isopropyl-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-ene

Database IDs

• PubChem SID: 164239346
• PubChem CID: 2832766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2357225
• LogD (pH = 7.4): 4.2357225
• Log P: 4.2357225
• Molar Refractivity: 72.0521 cm^3
• Polarizability: 28.484354 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds