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

• ChemBase ID: 108450
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: CCC(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C
• Canonical SMILES: CCC(=O)OC(CC/C=C(/CCC=C(C)C)\C)(C=C)C
• InChI: InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3
• InChIKey: NPSBIIPKEQTFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106209
• PubChem CID: 5365021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.448868
• LogD (pH = 7.4): 5.448868
• Log P: 5.448868
• Molar Refractivity: 87.7876 cm^3
• Polarizability: 33.954712 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207412

MP Biomedicals Rare Chemical collection