1-[bis(but-2-en-1-yloxy)methoxy]but-2-ene

• ChemBase ID: 112151
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C/C=C/COC(OC/C=C/C)OC/C=C/C
• Canonical SMILES: C/C=C/COC(OC/C=C/C)OC/C=C/C
• InChI: InChI=1S/C13H22O3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: GCQIJZJDZVTVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(but-2-en-1-yloxy)methoxy]but-2-ene
• IUPAC Traditional name: 1-[bis(but-2-en-1-yloxy)methoxy]but-2-ene
• Synonyms: TRICROTYL ORTHOFORMATE

Database IDs

• PubChem SID: 162106619
• PubChem CID: 5364602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.097096
• LogD (pH = 7.4): 4.097096
• Log P: 4.097096
• Molar Refractivity: 69.847 cm^3
• Polarizability: 26.025394 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222749

MP Biomedicals Rare Chemical collection