2-propyloxane-3-carboxylic acid

• ChemBase ID: 261706
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C1(C(=O)O)C(OCCC1)CCC
• Canonical SMILES: CCCC1OCCCC1C(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-4-8-7(9(10)11)5-3-6-12-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: LWUQWJZGJKLMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyloxane-3-carboxylic acid
• IUPAC Traditional name: 2-propyloxane-3-carboxylic acid
• Synonyms: 2-propyloxane-3-carboxylic acid

Database IDs

• MDL Number: MFCD12912957
• PubChem SID: 164317616
• PubChem CID: 45791871

CALCULATED PROPERTIES

• Acid pKa: 4.6484213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8293787
• LogD (pH = 7.4): -0.9481295
• Log P: 1.7372336
• Molar Refractivity: 44.7842 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%