2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane

• ChemBase ID: 182908
• Molecular Formular: C16H24O
• Molecular Mass: 232.36116
• Monoisotopic Mass: 232.18271539
• SMILES: C12C(OCC(C2)CCC1=C)C1CC(=CCC1)C
• Canonical SMILES: CC1=CCCC(C1)C1OCC2CC1C(=C)CC2
• InChI: InChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3
• InChIKey: NLMXZKLHJBQARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane
• IUPAC Traditional name: 2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane

Database IDs

• PubChem SID: 164238818
• PubChem CID: 3438248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6805673
• LogD (pH = 7.4): 3.6805673
• Log P: 3.6805673
• Molar Refractivity: 72.0364 cm^3
• Polarizability: 28.248886 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