3,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoate

• ChemBase ID: 112698
• Molecular Formular: C19H32O2
• Molecular Mass: 292.45618
• Monoisotopic Mass: 292.24023026
• SMILES: CC(C)C(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C
• Canonical SMILES: C=CC(OC(=O)C(C)C)(CC/C=C(/CCC=C(C)C)\C)C
• InChI: InChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3
• InChIKey: TXLYSYOKEBFFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoate
• IUPAC Traditional name: 3,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoate
• Synonyms: NEROLIDYL ISOBUTYRATE

Database IDs

• CAS Number: 2639-68-1
• PubChem SID: 162097971
• PubChem CID: 5363453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.991854
• LogD (pH = 7.4): 5.991854
• Log P: 5.991854
• Molar Refractivity: 92.3621 cm^3
• Polarizability: 35.800842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225351

MP Biomedicals Rare Chemical collection