2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 126159
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: CC(=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C
• Canonical SMILES: C=CCC1=C(C)C(CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
• InChI: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1
• InChIKey: ZCVAOQKBXKSDMS-AQYZNVCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: (+)-trans-allethrin
• Synonyms: Bioallethrin

Database IDs

• PubChem SID: 162220500
• PubChem CID: 15558638; 11442
• CHEBI ID: 39118
• ATC CODE: QP53AC02
• Chemspider ID: 18923353
• Unique Ingredient Identifier: G79DM7O471
• Wikipedia Title: Bioallethrin

CALCULATED PROPERTIES

• Acid pKa: 18.088175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0561905
• LogD (pH = 7.4): 4.0561905
• Log P: 4.0561905
• Molar Refractivity: 88.71 cm^3
• Polarizability: 34.379314 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true