3-(heptyloxy)benzoic acid

• ChemBase ID: 5006
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1c(cccc1C(=O)O)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
• InChIKey: FOFZVIUYGPBWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)benzoic acid
• IUPAC Traditional name: 3-(heptyloxy)benzoic acid
• Synonyms: 3-(heptyloxy)benzoic acid

Database IDs

• PubChem SID: 99443826; 160968438
• PubChem CID: 14368760

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: 4.44
• LOG S: -4.13
• Solubility (Water): 1.74e-02 g/l

JChem

• Log P: 4.1307626
• Molar Refractivity: 67.454 cm^3
• Polarizability: 26.216177 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8385627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4658027
• LogD (pH = 7.4): 0.88651496

DETAILS

DrugBank - DB07355

Drug information: experimental