2-[(2,2,3,3-2H4)cyclopropylmethoxy]acetic acid

• ChemBase ID: 165258
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(OCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)COCC1CC1
• InChI: InChI=1S/C6H10O3/c7-6(8)4-9-3-5-1-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: IUWMURBOFGBWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3-^2H₄)cyclopropylmethoxy]acetic acid
• IUPAC Traditional name: [(2,2,3,3-^2H₄)cyclopropylmethoxy]acetic acid
• Synonyms: (Cyclopropylmethoxy-d4)acetic Acid; 2-(Cyclopropylmethoxy-d4)-acetic Acid

Database IDs

• PubChem SID: 162259391
• PubChem CID: 71315096

CALCULATED PROPERTIES

• Acid pKa: 4.028889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0986559
• LogD (pH = 7.4): -2.7591558
• Log P: 0.38311002
• Molar Refractivity: 31.0391 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Liquid