propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

• ChemBase ID: 75306
• Molecular Formular: C19H34O3
• Molecular Mass: 310.47146
• Monoisotopic Mass: 310.25079495
• SMILES: O(C(=O)/C=C(/C=C/C[C@H](CCCC(OC)(C)C)C)\C)C(C)C
• Canonical SMILES: COC(CCC[C@@H](C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C
• InChI: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/t16-/m1/s1
• InChIKey: NFGXHKASABOEEW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
• IUPAC Traditional name: isopropyl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
• Synonyms: Prop-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate; S-(+)-Methoprene; Isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

Database IDs

• CAS Number: 65733-16-6
• MDL Number: MFCD00867612
• PubChem SID: 162040224
• PubChem CID: 1711973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.256232
• LogD (pH = 7.4): 5.256232
• Log P: 5.256232
• Molar Refractivity: 94.7925 cm^3
• Polarizability: 36.704975 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant