hexa-2,4-dien-1-yl 2-methylpropanoate

• ChemBase ID: 110619
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C/C=C/C=C/COC(=O)C(C)C
• Canonical SMILES: C/C=C/C=C/COC(=O)C(C)C
• InChI: InChI=1S/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3
• InChIKey: CVYBRMSQMLJGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-2,4-dien-1-yl 2-methylpropanoate
• IUPAC Traditional name: hexa-2,4-dien-1-yl 2-methylpropanoate
• Synonyms: 2,4-HEXADIENYLISOBUTYRATE

Database IDs

• CAS Number: 16491-24-0
• PubChem SID: 162095835
• PubChem CID: 5978897

CALCULATED PROPERTIES

• Polarizability: 19.430418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.811171
• LogD (pH = 7.4): 2.811171
• Log P: 2.811171
• Molar Refractivity: 51.769 cm^3

DETAILS

MP Biomedicals - 05215730

MP Biomedicals Rare Chemical collection