3,7-dimethylocta-2,6-dien-1-yl hexanoate

• ChemBase ID: 111734
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: CCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCCCCC(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3
• InChIKey: ARVSCQUZFFSNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl hexanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl hexanoate
• Synonyms: GERANYL CAPROATE

Database IDs

• PubChem SID: 162106636
• PubChem CID: 5365992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.977751
• LogD (pH = 7.4): 4.977751
• Log P: 4.977751
• Molar Refractivity: 78.7635 cm^3
• Polarizability: 30.498846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true