8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate

• ChemBase ID: 84880
• Molecular Formular: C14H22O4
• Molecular Mass: 254.32208
• Monoisotopic Mass: 254.15180918
• SMILES: O=C(OC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
• Canonical SMILES: C/C(=C\COC(=O)C)/CC/C=C(/COC(=O)C)\C
• InChI: InChI=1S/C14H22O4/c1-11(8-9-17-13(3)15)6-5-7-12(2)10-18-14(4)16/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: PJAHPEXZNWUNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate
• IUPAC Traditional name: 8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate
• Synonyms: 8-(acetyloxy)-2,6-dimethylocta-2,6-dienyl acetate

Database IDs

• MDL Number: MFCD01935746
• PubChem SID: 162071996
• PubChem CID: 5363800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.103863
• LogD (pH = 7.4): 2.103863
• Log P: 2.103863
• Molar Refractivity: 71.2598 cm^3
• Polarizability: 27.568277 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true