3,7-dimethylocta-2,6-dien-1-yl but-2-enoate

• ChemBase ID: 111962
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C/C=C/C(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C=C/C(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3
• InChIKey: MQTAGIYIVBMTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl but-2-enoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl but-2-enoate
• Synonyms: GERANYL CROTONATE

Database IDs

• PubChem SID: 162106712
• PubChem CID: 5980396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.31977
• LogD (pH = 7.4): 4.31977
• Log P: 4.31977
• Molar Refractivity: 70.6548 cm^3
• Polarizability: 26.571379 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221980

MP Biomedicals Rare Chemical collection