8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene

• ChemBase ID: 164511
• Molecular Formular: C14H15ClO2
• Molecular Mass: 250.7207
• Monoisotopic Mass: 250.0760574
• SMILES: c1c(ccc(c1)C1=CCC2(CC1)OCCO2)Cl
• Canonical SMILES: Clc1ccc(cc1)C1=CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H15ClO2/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h1-5H,6-10H2
• InChIKey: FSVPTHZYWZDTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
• IUPAC Traditional name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
• Synonyms: 4-(4-Chlorophenyl)-4-hydroxycyclohexan-1-one Ethylene Ketal; 8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol

Database IDs

• CAS Number: 126991-59-1
• PubChem SID: 162258646
• PubChem CID: 14617878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5063562
• LogD (pH = 7.4): 3.5063562
• Log P: 3.5063562
• Molar Refractivity: 68.7954 cm^3
• Polarizability: 26.679216 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid