hex-3-en-1-yl 2-hydroxybenzoate

• ChemBase ID: 110712
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CC/C=C/CCOC(=O)c1ccccc1O
• Canonical SMILES: CC/C=C/CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3
• InChIKey: IEPWIPZLLIOZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-en-1-yl 2-hydroxybenzoate
• IUPAC Traditional name: hex-3-en-1-yl 2-hydroxybenzoate
• Synonyms: cis-3-HEXENYLSALICYLATE

Database IDs

• CAS Number: 65405-77-8
• PubChem SID: 162089262
• PubChem CID: 6021887

CALCULATED PROPERTIES

• Acid pKa: 9.719401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1742463
• LogD (pH = 7.4): 4.1722116
• Log P: 4.174272
• Molar Refractivity: 64.2564 cm^3
• Polarizability: 24.31753 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216017

MP Biomedicals Rare Chemical collection