8-[(3,7-dimethyloct-2-en-1-yl)oxy]-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 127416
• Molecular Formular: C19H24O4
• Molecular Mass: 316.39146
• Monoisotopic Mass: 316.16745925
• SMILES: O=c1oc2c(OC/C=C(\C)/CCCC(C)C)c(O)ccc2cc1
• Canonical SMILES: CC(CCC/C(=C/COc1c(O)ccc2c1oc(=O)cc2)/C)C
• InChI: InChI=1S/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3
• InChIKey: ATKUFZHTQAERBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,7-dimethyloct-2-en-1-yl)oxy]-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(3,7-dimethyloct-2-en-1-yl)oxy]-7-hydroxychromen-2-one
• Synonyms: Ferujol

Database IDs

• CAS Number: 98299-78-6
• PubChem SID: 162221737
• PubChem CID: 6435569
• Chemspider ID: 4940313
• Wikipedia Title: Ferujol

CALCULATED PROPERTIES

• Acid pKa: 8.35742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7480645
• LogD (pH = 7.4): 4.703556
• Log P: 4.748663
• Molar Refractivity: 92.0635 cm^3
• Polarizability: 35.153465 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true