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

• ChemBase ID: 183642
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: C12(C(C=C(CC1C)C)C)COC(OC2)CCCC
• Canonical SMILES: CCCCC1OCC2(CO1)C(C)CC(=CC2C)C
• InChI: InChI=1S/C16H28O2/c1-5-6-7-15-17-10-16(11-18-15)13(3)8-12(2)9-14(16)4/h8,13-15H,5-7,9-11H2,1-4H3
• InChIKey: QXTHORFXVRBFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239552
• PubChem CID: 4299372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.128786
• LogD (pH = 7.4): 4.128786
• Log P: 4.128786
• Molar Refractivity: 75.5309 cm^3
• Polarizability: 29.889553 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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