3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

• ChemBase ID: 182642
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: C12(C(C=C(CC1C)C)C)COC(OC2)CCCCCC
• Canonical SMILES: CCCCCCC1OCC2(CO1)C(C)CC(=CC2C)C
• InChI: InChI=1S/C18H32O2/c1-5-6-7-8-9-17-19-12-18(13-20-17)15(3)10-14(2)11-16(18)4/h10,15-17H,5-9,11-13H2,1-4H3
• InChIKey: FSRWFTIZCGZULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
• IUPAC Traditional name: 3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

Database IDs

• PubChem SID: 164238552
• PubChem CID: 2855625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0179234
• LogD (pH = 7.4): 5.0179234
• Log P: 5.0179234
• Molar Refractivity: 84.7329 cm^3
• Polarizability: 33.57875 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds