3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

• ChemBase ID: 112694
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CC(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C
• Canonical SMILES: C=CC(OC(=O)C)(CC/C=C(/CCC=C(C)C)\C)C
• InChI: InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3
• InChIKey: PRNJXUQTUSFYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate
• IUPAC Traditional name: 3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate
• Synonyms: NEROLIDYL ACETATE

Database IDs

• CAS Number: 2306-78-7
• PubChem SID: 162098311
• PubChem CID: 5363426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.748332
• LogD (pH = 7.4): 4.748332
• Log P: 4.748332
• Molar Refractivity: 83.1607 cm^3
• Polarizability: 32.108677 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225337

MP Biomedicals Rare Chemical collection