ethyl (2E)-2-propylpenta-2,4-dienoate

• ChemBase ID: 177068
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C=C/C=C(/C(=O)OCC)\CCC
• Canonical SMILES: CCC/C(=C\C=C)/C(=O)OCC
• InChI: InChI=1S/C10H16O2/c1-4-7-9(8-5-2)10(11)12-6-3/h4,7H,1,5-6,8H2,2-3H3/b9-7+
• InChIKey: MJXKYSPVKPCALE-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-propylpenta-2,4-dienoate
• IUPAC Traditional name: ethyl (2E)-2-propylpenta-2,4-dienoate
• Synonyms: (E/Z)-Ethyl 2-propyl-2,4-pentadienoate; (E/Z)-2-Propyl-2,4-pentadienoic Acid Ethyl Ester

Database IDs

• CAS Number: 96107-28-7
• PubChem SID: 164232978
• PubChem CID: 12489489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0808861
• LogD (pH = 7.4): 3.0808861
• Log P: 3.0808861
• Molar Refractivity: 50.6868 cm^3
• Polarizability: 19.430418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol; Tetrahydrofuran,
• Apperance: Yellow Oil