2-{1,4-dioxaspiro[4.5]decan-8-yl}acetic acid

• ChemBase ID: 797742
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(C(=O)O)C1CCC2(OCCO2)CC1
• Canonical SMILES: OC(=O)CC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H16O4/c11-9(12)7-8-1-3-10(4-2-8)13-5-6-14-10/h8H,1-7H2,(H,11,12)
• InChIKey: RDZCSTLPRXANJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetic acid
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decan-8-ylacetic acid
• Synonyms: (1,4-Dioxa-spiro[4.5]dec-8-yl)-acetic acid

Database IDs

• CAS Number: 134136-04-2

CALCULATED PROPERTIES

• Acid pKa: 4.41803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044709135
• LogD (pH = 7.4): -1.7143575
• Log P: 1.1596806
• Molar Refractivity: 49.312 cm^3
• Polarizability: 19.667627 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%