(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal

• ChemBase ID: 4555
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: [C@H]([C@H]1CCC[C@@H]1O)(CC=C)C=O
• Canonical SMILES: C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O
• InChI: InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
• InChIKey: NEWBFDLFXDTFGD-AEJSXWLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal
• IUPAC Traditional name: (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal
• Synonyms: 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL

Database IDs

• PubChem SID: 160967987; 99443372
• PubChem CID: 5287452

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2949439
• LogD (pH = 7.4): 1.2949439
• Log P: 1.2949439
• Molar Refractivity: 48.3077 cm^3
• Polarizability: 18.868357 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.23
• LOG S: -1.6
• Solubility (Water): 4.22e+00 g/l

DETAILS

DrugBank - DB06901

Drug information: experimental