2-octyl-1,3-dioxan-5-yl 4-methoxybenzoate

• ChemBase ID: 192749
• Molecular Formular: C20H30O5
• Molecular Mass: 350.4492
• Monoisotopic Mass: 350.20932406
• SMILES: C(=O)(OC1COC(OC1)CCCCCCCC)c1ccc(cc1)OC
• Canonical SMILES: CCCCCCCCC1OCC(CO1)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-19-23-14-18(15-24-19)25-20(21)16-10-12-17(22-2)13-11-16/h10-13,18-19H,3-9,14-15H2,1-2H3
• InChIKey: OTJVAFHTFQWANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octyl-1,3-dioxan-5-yl 4-methoxybenzoate
• IUPAC Traditional name: 2-octyl-1,3-dioxan-5-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164248659
• PubChem CID: 5238669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2572618
• LogD (pH = 7.4): 5.2572618
• Log P: 5.2572618
• Molar Refractivity: 96.0613 cm^3
• Polarizability: 38.183395 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds