methyl 2-[(3Z)-3-(hydroxyimino)-2-pentylcyclopentyl]acetate

• ChemBase ID: 183901
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C1(C(/C(=N\O)/CC1)CCCCC)CC(=O)OC
• Canonical SMILES: CCCCCC1C(CC/C/1=N/O)CC(=O)OC
• InChI: InChI=1S/C13H23NO3/c1-3-4-5-6-11-10(9-13(15)17-2)7-8-12(11)14-16/h10-11,16H,3-9H2,1-2H3/b14-12-
• InChIKey: NMOXUEJWSISUMP-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3Z)-3-(hydroxyimino)-2-pentylcyclopentyl]acetate
• IUPAC Traditional name: methyl 2-[(3Z)-3-(hydroxyimino)-2-pentylcyclopentyl]acetate

Database IDs

• PubChem SID: 164239811
• PubChem CID: 6381393

CALCULATED PROPERTIES

• Acid pKa: 11.415686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.931338
• LogD (pH = 7.4): 2.9315612
• Log P: 2.9316063
• Molar Refractivity: 66.0307 cm^3
• Polarizability: 26.1393 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn-anti isomers
• Classification: Derivatives & analogs of Natural Compounds