(3S)-3,7-dimethyloct-7-en-1-yl 3-methylbutanoate

• ChemBase ID: 112730
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CC(C)CC(=O)OCC[C@@H](C)CCCC(=C)C
• Canonical SMILES: C[C@H](CCOC(=O)CC(C)C)CCCC(=C)C
• InChI: InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1
• InChIKey: OZAWINZSOFVOBJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3,7-dimethyloct-7-en-1-yl 3-methylbutanoate
• IUPAC Traditional name: (3S)-3,7-dimethyloct-7-en-1-yl 3-methylbutanoate
• Synonyms: RHODINYL ISOVALERATE

Database IDs

• CAS Number: 7778-96-3
• PubChem SID: 162097972
• PubChem CID: 25113547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.683238
• LogD (pH = 7.4): 4.683238
• Log P: 4.683238
• Molar Refractivity: 72.3416 cm^3
• Polarizability: 28.89051 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225569

MP Biomedicals Rare Chemical collection