4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane

• ChemBase ID: 180962
• Molecular Formular: C17H27ClO2
• Molecular Mass: 298.84808
• Monoisotopic Mass: 298.16995778
• SMILES: C1(OC(CO1)CCl)C1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: ClCC1COC(O1)C1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C17H27ClO2/c1-12(2)5-4-6-14-7-8-16(13(3)9-14)17-19-11-15(10-18)20-17/h5,7,13,15-17H,4,6,8-11H2,1-3H3
• InChIKey: WRVXVBPMFJFWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane
• IUPAC Traditional name: 4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane

Database IDs

• PubChem SID: 164236872
• PubChem CID: 3744099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7842894
• LogD (pH = 7.4): 4.7842894
• Log P: 4.7842894
• Molar Refractivity: 85.3881 cm^3
• Polarizability: 33.29831 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds