(2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 6104
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C(=O)(O)/C=C/c1ccccc1C#CCCCCCC
• Canonical SMILES: CCCCCCC#Cc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
• InChIKey: KRDSGPLHVQJFLM-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID

Database IDs

• PubChem SID: 99444963; 160969529
• PubChem CID: 10308106

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0724683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9061522
• LogD (pH = 7.4): 2.2301536
• Log P: 5.3461947
• Molar Refractivity: 76.738 cm^3
• Polarizability: 29.831135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.09
• LOG S: -5.14
• Solubility (Water): 1.87e-03 g/l

DETAILS

DrugBank - DB08492

Drug information: experimental