6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl acetate

• ChemBase ID: 119563
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: O(C(=O)C)C(C(CC=C(C)C)CC=C(C)C)C
• Canonical SMILES: CC(=CCC(C(OC(=O)C)C)CC=C(C)C)C
• InChI: InChI=1S/C15H26O2/c1-11(2)7-9-15(10-8-12(3)4)13(5)17-14(6)16/h7-8,13,15H,9-10H2,1-6H3
• InChIKey: AYRLXIFWRSBIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl acetate
• IUPAC Traditional name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl acetate
• Synonyms: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl acetate

Database IDs

• PubChem SID: 162107666
• PubChem CID: 3329802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0137177
• LogD (pH = 7.4): 4.0137177
• Log P: 4.0137177
• Molar Refractivity: 73.979 cm^3
• Polarizability: 28.65341 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds