5-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}pentanoic acid

• ChemBase ID: 277078
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c12c(oc3c1cccc3)ccc(c2)OCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCOc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C17H16O4/c18-17(19)7-3-4-10-20-12-8-9-16-14(11-12)13-5-1-2-6-15(13)21-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,18,19)
• InChIKey: AIVZPVAQDZJRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}pentanoic acid
• IUPAC Traditional name: 5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}pentanoic acid
• Synonyms: 5-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}pentanoic acid

Database IDs

• MDL Number: MFCD13554045
• PubChem SID: 164332988
• PubChem CID: 43169567

CALCULATED PROPERTIES

• Acid pKa: 4.4551277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3608506
• LogD (pH = 7.4): 0.59689635
• Log P: 3.4418018
• Molar Refractivity: 77.83 cm^3
• Polarizability: 32.629837 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.175

Product Information

• Purity: 95%