ethyl 3,7-dimethylocta-2,6-dienoate

• ChemBase ID: 107359
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CCOC(=O)/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCOC(=O)/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3
• InChIKey: ZPKNTCZTABQJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,7-dimethylocta-2,6-dienoate
• IUPAC Traditional name: ethyl 3,7-dimethylocta-2,6-dienoate
• Synonyms: ETHYL GERANATE

Database IDs

• CAS Number: 32659-21-5
• PubChem SID: 162093484
• PubChem CID: 5317247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5586932
• LogD (pH = 7.4): 3.5586932
• Log P: 3.5586932
• Molar Refractivity: 60.5672 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203426

MP Biomedicals Rare Chemical collection