2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]acetic acid

• ChemBase ID: 208265
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: C1(CC(=O)O)(CC(OCC1)(C)C)C(C)C
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C12H22O3/c1-9(2)12(7-10(13)14)5-6-15-11(3,4)8-12/h9H,5-8H2,1-4H3,(H,13,14)
• InChIKey: HHXDMHKUPHNFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]acetic acid
• IUPAC Traditional name: (4-isopropyl-2,2-dimethyloxan-4-yl)acetic acid

Database IDs

• PubChem SID: 164264175
• PubChem CID: 3574391

CALCULATED PROPERTIES

• Acid pKa: 4.8985333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4170649
• LogD (pH = 7.4): -0.3488648
• Log P: 2.1150482
• Molar Refractivity: 58.6512 cm^3
• Polarizability: 23.31536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds