2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid

• ChemBase ID: 119511
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O1c2c(cc(CC(=O)O)cc2)CCC1(C)C
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)CCC(O2)(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2)6-5-10-7-9(8-12(14)15)3-4-11(10)16-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
• InChIKey: OICDBQRYNGOYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid
• IUPAC Traditional name: (2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)acetic acid
• Synonyms: 2-(2,2-dimethylchroman-6-yl)acetic acid

Database IDs

• PubChem SID: 162107635
• PubChem CID: 1768299

CALCULATED PROPERTIES

• Acid pKa: 4.352191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4590712
• LogD (pH = 7.4): -0.28945726
• Log P: 2.6349318
• Molar Refractivity: 60.7964 cm^3
• Polarizability: 23.599762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds