4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

• ChemBase ID: 814634
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: O(C(=O)C)C1CC(=C(C(C1)(C)C)C(=O)/C=C/C)C
• Canonical SMILES: C/C=C/C(=O)C1=C(C)CC(CC1(C)C)OC(=O)C
• InChI: InChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3/b7-6+
• InChIKey: DXCWYEWUFIWPQN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate
• IUPAC Traditional name: 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate
• Synonyms: (E)-4-but-2-enoyl-3,5,5-trimethylcyclohex-3-enyl acetate

Database IDs

• CAS Number: 945426-71-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.097932
• LogD (pH = 7.4): 3.097932
• Log P: 3.097932
• Molar Refractivity: 72.7208 cm^3
• Polarizability: 27.980951 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%