2-({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoic acid

• ChemBase ID: 185473
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(C(=O)O)C)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(C(=O)O)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H26O5/c1-3-4-5-6-8-14-11-17-15-9-7-10-16(15)21(24)26-19(17)12-18(14)25-13(2)20(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)
• InChIKey: CBQDOUMZGJALAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanoic acid

Database IDs

• PubChem SID: 164241383
• PubChem CID: 3807558

CALCULATED PROPERTIES

• Acid pKa: 3.3810701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.978824
• LogD (pH = 7.4): 1.6768655
• Log P: 5.0844884
• Molar Refractivity: 98.0744 cm^3
• Polarizability: 38.187347 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds